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

• ChemBase ID: 335109
• Molecular Formular: C10H8ClN7
• Molecular Mass: 261.67042
• Monoisotopic Mass: 261.05297097
• SMILES: c1(n(cnn1)c1ccc(cc1)Cl)Cc1nnn[nH]1
• Canonical SMILES: Clc1ccc(cc1)n1cnnc1Cc1nnn[nH]1
• InChI: InChI=1S/C10H8ClN7/c11-7-1-3-8(4-2-7)18-6-12-15-10(18)5-9-13-16-17-14-9/h1-4,6H,5H2,(H,13,14,16,17)
• InChIKey: KCMUHYCDAHHRNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.559389
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.066759646
• LogD (pH = 7.4): -0.61672693
• Log P: 0.9707426
• Molar Refractivity: 79.9278 cm^3
• Polarizability: 24.877253 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.19
• LOG S: -2.12
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 3