1,2,4-Triazole-Carboxamidine

Identification

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Name
1,2,4-Triazole-Carboxamidine
Accession Number
DB02048  (EXPT03150)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 112.1132
Monoisotopic: 112.062320217
Chemical Formula
C3H6N5
InChI Key
CDIOIIJXUJXYPB-UHFFFAOYSA-O
InChI
InChI=1S/C3H5N5/c4-3(5)8-2-6-1-7-8/h1-2H,(H3,4,5)/p+1
IUPAC Name
[amino(1H-1,2,4-triazol-1-yl)methylidene]azanium
SMILES
NC(=[NH2+])N1C=NC=N1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UNitric oxide synthase, endothelialNot AvailableHumans
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
3387240
PubChem Substance
46504690
ChemSpider
2632200
HET
TZC
PDB Entries
1dm8

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility13.5 mg/mLALOGPS
logP-0.3ALOGPS
logP-1.3ChemAxon
logS-1ALOGPS
pKa (Strongest Basic)8.93ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area82.32 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity50.88 m3·mol-1ChemAxon
Polarizability10.24 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9504
Blood Brain Barrier+0.9266
Caco-2 permeable-0.536
P-glycoprotein substrateNon-substrate0.7396
P-glycoprotein inhibitor INon-inhibitor0.969
P-glycoprotein inhibitor IINon-inhibitor0.9379
Renal organic cation transporterNon-inhibitor0.6426
CYP450 2C9 substrateNon-substrate0.8666
CYP450 2D6 substrateNon-substrate0.8148
CYP450 3A4 substrateNon-substrate0.767
CYP450 1A2 substrateNon-inhibitor0.8897
CYP450 2C9 inhibitorNon-inhibitor0.9576
CYP450 2D6 inhibitorNon-inhibitor0.941
CYP450 2C19 inhibitorNon-inhibitor0.8901
CYP450 3A4 inhibitorNon-inhibitor0.9307
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9742
Ames testNon AMES toxic0.5971
CarcinogenicityNon-carcinogens0.9006
BiodegradationNot ready biodegradable0.9349
Rat acute toxicity2.0922 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9422
hERG inhibition (predictor II)Non-inhibitor0.957
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as triazoles. These are compounds containing a five-member aromatic ring of two carbon atoms and three nitrogen atoms.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Triazoles
Direct Parent
Triazoles
Alternative Parents
Heteroaromatic compounds / Carboximidamides / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives / Organic cations
Substituents
Heteroaromatic compound / 1,2,4-triazole / Azacycle / Carboximidamide / Organic nitrogen compound / Organopnictogen compound / Hydrocarbon derivative / Organonitrogen compound / Organic cation / Aromatic heteromonocyclic compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Tetrahydrobiopterin binding
Specific Function
Produces nitric oxide (NO) which is implicated in vascular smooth muscle relaxation through a cGMP-mediated signal transduction pathway. NO mediates vascular endothelial growth factor (VEGF)-induce...
Gene Name
NOS3
Uniprot ID
P29474
Uniprot Name
Nitric oxide synthase, endothelial
Molecular Weight
133287.62 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on June 04, 2019 05:26