5-(1-butyl-3-methyl-1H-1,2,4-triazol-5-yl)-2-methyl-1H-1,3-benzodiazole

• ChemBase ID: 665434
• Molecular Formular: C15H19N5
• Molecular Mass: 269.34486
• Monoisotopic Mass: 269.16404563
• SMILES: c1(nc(nn1CCCC)C)c1cc2nc([nH]c2cc1)C
• Canonical SMILES: CCCCn1nc(nc1c1ccc2c(c1)nc([nH]2)C)C
• InChI: InChI=1S/C15H19N5/c1-4-5-8-20-15(18-11(3)19-20)12-6-7-13-14(9-12)17-10(2)16-13/h6-7,9H,4-5,8H2,1-3H3,(H,16,17)
• InChIKey: HMKRIJZCOKLROA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-butyl-3-methyl-1H-1,2,4-triazol-5-yl)-2-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-2-methyl-1H-1,3-benzodiazole
• Synonyms: 5-(1-butyl-3-methyl-1H-1,2,4-triazol-5-yl)-2-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.33754
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4071035
• LogD (pH = 7.4): 3.0147412
• Log P: 3.0342185
• Molar Refractivity: 101.0863 cm^3
• Polarizability: 31.676056 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 2.78
• LOG S: -3.54