2-(5-acetamido-1H-1,2,4-triazol-3-yl)acetic acid

• ChemBase ID: 307527
• Molecular Formular: C6H8N4O3
• Molecular Mass: 184.15272
• Monoisotopic Mass: 184.05964014
• SMILES: n1c(NC(=O)C)[nH]nc1CC(=O)O
• Canonical SMILES: OC(=O)Cc1n[nH]c(n1)NC(=O)C
• InChI: InChI=1S/C6H8N4O3/c1-3(11)7-6-8-4(9-10-6)2-5(12)13/h2H2,1H3,(H,12,13)(H2,7,8,9,10,11)
• InChIKey: JLZNHGWFLBIENS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-acetamido-1H-1,2,4-triazol-3-yl)acetic acid
• IUPAC Traditional name: (5-acetamido-1H-1,2,4-triazol-3-yl)acetic acid
• Synonyms: [5-(acetylamino)-1H-1,2,4-triazol-3-yl]acetic acid

Database IDs

• CAS Number: 869942-33-6
• MDL Number: MFCD05133181

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.2123082
• LogD (pH = 7.4): -4.0868216
• Log P: 0.0024759197
• Molar Refractivity: 44.2243 cm^3
• Polarizability: 15.585198 Å^3
• Polar Surface Area: 107.97 Å^2