1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 76598
• Molecular Formular: C6H7N7O2
• Molecular Mass: 209.16548
• Monoisotopic Mass: 209.0661225
• SMILES: n1c(n2c(c(nn2)C(=O)N)C)c(no1)N
• Canonical SMILES: NC(=O)c1nnn(c1C)c1nonc1N
• InChI: InChI=1S/C6H7N7O2/c1-2-3(5(8)14)9-12-13(2)6-4(7)10-15-11-6/h1H3,(H2,7,10)(H2,8,14)
• InChIKey: ACBYLGODCAHMQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(4-Amino-1,2,5-oxadiazol-3-yl)-4-carbamoyl-5-methyl-1H-1,2,3-triazole; 4-Amino-3-(4-carbamoyl-5-methyl-1H-1,2,3-triazol-1-yl)-1,2,5-oxadiazole; 1-(4-Amino-1,2,5-oxadiazol-3-yl)-5-methyl-1H-1,2,3-triazole-4-carboxamide

Database IDs

• MDL Number: MFCD01240850
• PubChem SID: 162041502
• PubChem CID: 1201477

CALCULATED PROPERTIES

• Acid pKa: 12.443157
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.93692535
• LogD (pH = 7.4): -0.9369266
• Log P: -0.9369252
• Molar Refractivity: 52.3308 cm^3
• Polarizability: 17.070288 Å^3
• Polar Surface Area: 138.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant