methyl 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)benzoate

• ChemBase ID: 865447
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: n1c([nH]nc1C1CC1)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C13H13N3O2/c1-18-13(17)10-5-3-2-4-9(10)12-14-11(15-16-12)8-6-7-8/h2-5,8H,6-7H2,1H3,(H,14,15,16)
• InChIKey: AJATZUIINVZZPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)benzoate
• IUPAC Traditional name: methyl 2-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)benzoate
• Synonyms: methyl 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5109324
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.967443
• LogD (pH = 7.4): 2.7318394
• Log P: 2.9715786
• Molar Refractivity: 78.07 cm^3
• Polarizability: 25.667173 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -1.93
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4