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

• ChemBase ID: 460669
• Molecular Formular: C15H18ClN7
• Molecular Mass: 331.80332
• Monoisotopic Mass: 331.13122129
• SMILES: n1(nc(nc1CCn1nnnc1C)C(C)C)c1c(Cl)cccc1
• Canonical SMILES: CC(c1nn(c(n1)CCn1nnnc1C)c1ccccc1Cl)C
• InChI: InChI=1S/C15H18ClN7/c1-10(2)15-17-14(8-9-22-11(3)18-20-21-22)23(19-15)13-7-5-4-6-12(13)16/h4-7,10H,8-9H2,1-3H3
• InChIKey: CPPOPAOACCHRHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 102.7807 cm^3
• Polarizability: 33.81934 Å^3
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2209735
• LogD (pH = 7.4): 3.2211146
• Log P: 3.2211163

供应商提供(Chembridge)

• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 3.11
• LOG S: -4.28