1,2,4-Triazole-Carboxamidine

Status : experimental

Chemical Classification

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.

Triazoles

Organic compounds

Organoheterocyclic compounds

Azoles

Triazoles

Calculated Property

kind Value Source
logP -0.3 ALOGPS
logS -1 ALOGPS
Water Solubility 1.35e+01 g/l ALOGPS
logP -1.3 ChemAxon
IUPAC Name [amino(1H-1,2,4-triazol-1-yl)methylidene]azanium ChemAxon
Traditional IUPAC Name 1,2,4-triazole-carboxamidine ChemAxon
Molecular Weight 112.1132 ChemAxon
Monoisotopic Weight 112.062320217 ChemAxon
SMILES NC(=[NH2+])N1C=NC=N1 ChemAxon
Molecular Formula C3H6N5 ChemAxon
InChI InChI=1S/C3H5N5/c4-3(5)8-2-6-1-7-8/h1-2H,(H3,4,5)/p+1 ChemAxon
InChIKey InChIKey=CDIOIIJXUJXYPB-UHFFFAOYSA-O ChemAxon
Polar Surface Area (PSA) 82.32 ChemAxon
Refractivity 50.88 ChemAxon
Polarizability 10.24 ChemAxon
Rotatable Bond Count 0 ChemAxon
H Bond Acceptor Count 3 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest basic) 8.93 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 1 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Nitric oxide synthase, endothelial : in Human