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

• ChemBase ID: 120918
• Molecular Formular: C6H6ClN3O2
• Molecular Mass: 187.58374
• Monoisotopic Mass: 187.01485413
• SMILES: n1c(n[nH]c1/C=C/C(=O)OC)Cl
• Canonical SMILES: COC(=O)/C=C/c1nc(n[nH]1)Cl
• InChI: InChI=1S/C6H6ClN3O2/c1-12-5(11)3-2-4-8-6(7)10-9-4/h2-3H,1H3,(H,8,9,10)/b3-2+
• InChIKey: ITDXJJYTVKMMEJ-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215271
• PubChem CID: 56762432

CALCULATED PROPERTIES

• Acid pKa: 8.113274
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2658527
• LogD (pH = 7.4): 1.1921041
• Log P: 1.266884
• Molar Refractivity: 45.5912 cm^3
• Polarizability: 16.388788 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true