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

• ChemBase ID: 120919
• Molecular Formular: C5H4ClN3O2
• Molecular Mass: 173.55716
• Monoisotopic Mass: 172.99920406
• SMILES: n1c(n[nH]c1/C=C/C(=O)O)Cl
• Canonical SMILES: OC(=O)/C=C/c1nc(n[nH]1)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-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215272
• PubChem CID: 56762092

CALCULATED PROPERTIES

• Acid pKa: 2.8346395
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7242562
• LogD (pH = 7.4): -2.6594715
• Log P: 0.8876566
• Molar Refractivity: 40.8221 cm^3
• Polarizability: 14.354238 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true