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

• ChemBase ID: 310854
• Molecular Formular: C4H4N4O4
• Molecular Mass: 172.09896
• Monoisotopic Mass: 172.02325463
• SMILES: c1(nc(n[nH]1)CC(=O)O)[N+](=O)[O-]
• Canonical SMILES: OC(=O)Cc1n[nH]c(n1)[N+](=O)[O-]
• InChI: InChI=1S/C4H4N4O4/c9-3(10)1-2-5-4(7-6-2)8(11)12/h1H2,(H,9,10)(H,5,6,7)
• InChIKey: PCLPZHBFAXIPQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 173167-32-3
• MDL Number: MFCD20502984

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7793236
• LogD (pH = 7.4): -4.43458
• Log P: 0.6282563
• Molar Refractivity: 35.6818 cm^3
• Polarizability: 12.799823 Å^3
• Polar Surface Area: 122.01 Å^2