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

• ChemBase ID: 71716
• Molecular Formular: C5H4ClN3O2
• Molecular Mass: 173.55716
• Monoisotopic Mass: 172.99920406
• SMILES: n1c([nH]nc1/C=C\C(=O)O)Cl
• Canonical SMILES: OC(=O)/C=C\c1n[nH]c(n1)Cl
• InChI: InChI=1S/C5H4ClN3O2/c6-5-7-3(8-9-5)1-2-4(10)11/h1-2H,(H,10,11)(H,7,8,9)/b2-1-
• InChIKey: GZNAFTZWFWSTFJ-UPHRSURJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-(5-chloro-1H-1,2,4-triazol-3-yl)prop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-(5-chloro-1H-1,2,4-triazol-3-yl)prop-2-enoic acid
• Synonyms: (2Z)-3-(5-Chloro-1H-1,2,4-triazol-3-yl)acrylic acid

Database IDs

• PubChem SID: 162103688
• PubChem CID: 56763759

CALCULATED PROPERTIES

• Acid pKa: 2.379571
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5838667
• LogD (pH = 7.4): -2.5542374
• Log P: 1.4202358
• Molar Refractivity: 40.5331 cm^3
• Polarizability: 14.317498 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT