6-chloro-2-{[4-(3-methylthiophen-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 839264
• Molecular Formular: C15H12ClN5S
• Molecular Mass: 329.80728
• Monoisotopic Mass: 329.05019409
• SMILES: c1(nnn(c1)Cc1nc2c([nH]1)cc(cc2)Cl)c1c(ccs1)C
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)Cn1nnc(c1)c1sccc1C
• InChI: InChI=1S/C15H12ClN5S/c1-9-4-5-22-15(9)13-7-21(20-19-13)8-14-17-11-3-2-10(16)6-12(11)18-14/h2-7H,8H2,1H3,(H,17,18)
• InChIKey: YZVOFGRVFDXACT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-{[4-(3-methylthiophen-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-chloro-2-{[4-(3-methylthiophen-2-yl)-1,2,3-triazol-1-yl]methyl}-3H-1,3-benzodiazole
• Synonyms: 6-chloro-2-{[4-(3-methyl-2-thienyl)-1H-1,2,3-triazol-1-yl]methyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.465237
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7951825
• LogD (pH = 7.4): 4.027731
• Log P: 4.0318174
• Molar Refractivity: 97.6686 cm^3
• Polarizability: 35.169937 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.54
• LOG S: -4.63
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3