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

• ChemBase ID: 121216
• Molecular Formular: C5H4BrN3O2
• Molecular Mass: 218.00816
• Monoisotopic Mass: 216.94868838
• SMILES: n1c([nH]nc1/C=C\C(=O)O)Br
• Canonical SMILES: OC(=O)/C=C\c1n[nH]c(n1)Br
• InChI: InChI=1S/C5H4BrN3O2/c6-5-7-3(8-9-5)1-2-4(10)11/h1-2H,(H,10,11)(H,7,8,9)/b2-1-
• InChIKey: VAPOTCSOSWZFGX-UPHRSURJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215569
• PubChem CID: 71308075

CALCULATED PROPERTIES

• Acid pKa: 1.8266968
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.68222
• LogD (pH = 7.4): -2.1361544
• Log P: 1.6538293
• Molar Refractivity: 43.132 cm^3
• Polarizability: 15.441602 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true