cyclopentyl 4-(4H-1,2,4-triazol-4-yl)benzoate

• ChemBase ID: 780498
• Molecular Formular: C14H15N3O2
• Molecular Mass: 257.2878
• Monoisotopic Mass: 257.11642674
• SMILES: n1(cnnc1)c1ccc(C(=O)OC2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)OC1CCCC1
• InChI: InChI=1S/C14H15N3O2/c18-14(19-13-3-1-2-4-13)11-5-7-12(8-6-11)17-9-15-16-10-17/h5-10,13H,1-4H2
• InChIKey: HDLPDJXTTDOPOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopentyl 4-(4H-1,2,4-triazol-4-yl)benzoate
• IUPAC Traditional name: cyclopentyl 4-(1,2,4-triazol-4-yl)benzoate
• Synonyms: cyclopentyl 4-(4H-1,2,4-triazol-4-yl)benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1340017
• LogD (pH = 7.4): 2.1341357
• Log P: 2.1341374
• Molar Refractivity: 82.6611 cm^3
• Polarizability: 27.591587 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: 2.11
• LOG S: -2.88
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 4