propan-2-yl 2-chloro-5-(4H-1,2,4-triazol-4-yl)benzoate

• ChemBase ID: 845156
• Molecular Formular: C12H12ClN3O2
• Molecular Mass: 265.69558
• Monoisotopic Mass: 265.06180432
• SMILES: c1(C(=O)OC(C)C)cc(n2cnnc2)ccc1Cl
• Canonical SMILES: CC(OC(=O)c1cc(ccc1Cl)n1cnnc1)C
• InChI: InChI=1S/C12H12ClN3O2/c1-8(2)18-12(17)10-5-9(3-4-11(10)13)16-6-14-15-7-16/h3-8H,1-2H3
• InChIKey: BRPSURNRRYQNKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-chloro-5-(4H-1,2,4-triazol-4-yl)benzoate
• IUPAC Traditional name: isopropyl 2-chloro-5-(1,2,4-triazol-4-yl)benzoate
• Synonyms: isopropyl 2-chloro-5-(4H-1,2,4-triazol-4-yl)benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1567276
• LogD (pH = 7.4): 2.1568615
• Log P: 2.1568632
• Molar Refractivity: 80.2201 cm^3
• Polarizability: 26.545258 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.75
• LOG S: -2.63
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 4