5-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazol-4-yl}-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 374271
• Molecular Formular: C14H14ClN5O
• Molecular Mass: 303.74686
• Monoisotopic Mass: 303.08868777
• SMILES: n1c(c2nnn(c2)Cc2c(Cl)cccc2)onc1C(C)C
• Canonical SMILES: Clc1ccccc1Cn1nnc(c1)c1onc(n1)C(C)C
• InChI: InChI=1S/C14H14ClN5O/c1-9(2)13-16-14(21-18-13)12-8-20(19-17-12)7-10-5-3-4-6-11(10)15/h3-6,8-9H,7H2,1-2H3
• InChIKey: LVYCFQYFNDSDAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazol-4-yl}-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-{1-[(2-chlorophenyl)methyl]-1,2,3-triazol-4-yl}-3-isopropyl-1,2,4-oxadiazole
• Synonyms: 5-[1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl]-3-isopropyl-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0591207
• LogD (pH = 7.4): 4.0591207
• Log P: 4.0591207
• Molar Refractivity: 101.9073 cm^3
• Polarizability: 30.377203 Å^3
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.6
• LOG S: -3.64
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 4