methyl (2Z)-3-(5-chloro-1H-1,2,4-triazol-3-yl)prop-2-enoate hydrochloride

• ChemBase ID: 72152
• Molecular Formular: C6H7Cl2N3O2
• Molecular Mass: 224.04468
• Monoisotopic Mass: 222.99153184
• SMILES: n1c([nH]nc1/C=C\C(=O)OC)Cl.Cl
• Canonical SMILES: COC(=O)/C=C\c1n[nH]c(n1)Cl.Cl
• InChI: InChI=1S/C6H6ClN3O2.ClH/c1-12-5(11)3-2-4-8-6(7)10-9-4;/h2-3H,1H3,(H,8,9,10);1H/b3-2-
• InChIKey: BHOOQIYULTVNHY-OLGQORCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2Z)-3-(5-chloro-1H-1,2,4-triazol-3-yl)prop-2-enoate hydrochloride
• IUPAC Traditional name: methyl (2Z)-3-(5-chloro-1H-1,2,4-triazol-3-yl)prop-2-enoate hydrochloride
• Synonyms: Methyl (2Z)-3-(5-chloro-1H-1,2,4-triazol-3-yl)acrylate hydrochloride

Database IDs

• PubChem SID: 162104262
• PubChem CID: 71300021

CALCULATED PROPERTIES

• Acid pKa: 7.0356545
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9581535
• LogD (pH = 7.4): 1.4773057
• Log P: 1.9702688
• Molar Refractivity: 45.3022 cm^3
• Polarizability: 16.3512 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT