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

• ChemBase ID: 121267
• Molecular Formular: C5H5N3O3
• Molecular Mass: 155.1115
• Monoisotopic Mass: 155.03309104
• SMILES: n1c([nH]nc1/C=C\C(=O)O)O
• Canonical SMILES: OC(=O)/C=C\c1n[nH]c(n1)O
• InChI: InChI=1S/C5H5N3O3/c9-4(10)2-1-3-6-5(11)8-7-3/h1-2H,(H,9,10)(H2,6,7,8,11)/b2-1-
• InChIKey: KVHXGAAKITUNCJ-UPHRSURJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215620
• PubChem CID: 71308080

CALCULATED PROPERTIES

• Acid pKa: 2.5497246
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.9923706
• LogD (pH = 7.4): -3.4935193
• Log P: 0.9095724
• Molar Refractivity: 36.9614 cm^3
• Polarizability: 12.948375 Å^3
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true