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

• ChemBase ID: 28185
• Molecular Formular: C9H12N6O3
• Molecular Mass: 252.22998
• Monoisotopic Mass: 252.09708827
• SMILES: n1(c2c(non2)N)nnc(c1C(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1C(C)(C)C)c1nonc1N
• InChI: InChI=1S/C9H12N6O3/c1-9(2,3)5-4(8(16)17)11-14-15(5)7-6(10)12-18-13-7/h1-3H3,(H2,10,12)(H,16,17)
• InChIKey: HLBCHSFTPOTSLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06408257
• PubChem SID: 160991492
• PubChem CID: 4711684

CALCULATED PROPERTIES

• Acid pKa: 2.8291392
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.4802312
• LogD (pH = 7.4): -2.3562067
• Log P: 1.1355135
• Molar Refractivity: 63.9023 cm^3
• Polarizability: 22.019062 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