5-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-methyl-1H-1,2,3-benzotriazole

• ChemBase ID: 454311
• Molecular Formular: C12H12N6
• Molecular Mass: 240.26388
• Monoisotopic Mass: 240.11234441
• SMILES: n1c(n[nH]c1c1cc2nnn(c2cc1)C)C1CC1
• Canonical SMILES: Cn1nnc2c1ccc(c2)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C12H12N6/c1-18-10-5-4-8(6-9(10)14-17-18)12-13-11(15-16-12)7-2-3-7/h4-7H,2-3H2,1H3,(H,13,15,16)
• InChIKey: OKQZTPCVJCKJHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-methyl-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)-1-methyl-1,2,3-benzotriazole
• Synonyms: 5-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-methyl-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.154788
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2368863
• LogD (pH = 7.4): 2.169667
• Log P: 2.2378876
• Molar Refractivity: 89.2608 cm^3
• Polarizability: 26.44115 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.97
• LOG S: -1.78
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 2