1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 28184
• Molecular Formular: C11H8N6O3
• Molecular Mass: 272.21962
• Monoisotopic Mass: 272.06578815
• SMILES: n1(c2c(non2)N)nnc(c1c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1c1ccccc1)c1nonc1N
• InChI: InChI=1S/C11H8N6O3/c12-9-10(15-20-14-9)17-8(6-4-2-1-3-5-6)7(11(18)19)13-16-17/h1-5H,(H2,12,14)(H,18,19)
• InChIKey: KHLKPBNYKKVIAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-(4-Amino-1,2,5-oxadiazol-3-yl)-5-phenyl-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD01414691
• PubChem SID: 160991491
• PubChem CID: 685156

CALCULATED PROPERTIES

• Acid pKa: 2.9887547
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.2352482
• LogD (pH = 7.4): -2.2382464
• Log P: 1.2376826
• Molar Refractivity: 70.3726 cm^3
• Polarizability: 25.509604 Å^3
• Polar Surface Area: 132.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false