(2Z)-3-(5-amino-1H-1,2,4-triazol-3-yl)prop-2-enoic acid; nitric acid

• ChemBase ID: 71573
• Molecular Formular: C5H7N5O5
• Molecular Mass: 217.13958
• Monoisotopic Mass: 217.04471835
• SMILES: n1c([nH]nc1/C=C\C(=O)O)N.[N+](=O)(O)[O-]
• Canonical SMILES: OC(=O)/C=C\c1n[nH]c(n1)N.[O-][N+](=O)O
• InChI: InChI=1S/C5H6N4O2.HNO3/c6-5-7-3(8-9-5)1-2-4(10)11;2-1(3)4/h1-2H,(H,10,11)(H3,6,7,8,9);(H,2,3,4)/b2-1-
• InChIKey: IAUMVAFZMCIKOF-ODZAUARKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-(5-amino-1H-1,2,4-triazol-3-yl)prop-2-enoic acid; nitric acid
• IUPAC Traditional name: (2Z)-3-(5-amino-1H-1,2,4-triazol-3-yl)prop-2-enoic acid; acid, nitric
• Synonyms: (2Z)-3-(5-Amino-1H-1,2,4-triazol-3-yl)acrylic acid nitrate

Database IDs

• PubChem SID: 162103641
• PubChem CID: 71299893

CALCULATED PROPERTIES

• Acid pKa: 2.3526921
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.1453314
• LogD (pH = 7.4): -3.1266246
• Log P: -1.2423216
• Molar Refractivity: 39.6809 cm^3
• Polarizability: 13.415762 Å^3
• Polar Surface Area: 104.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT