3-cyclopropyl-1-(2,3-dimethylphenyl)-5-(1H-1,2,3-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase ID: 577318
• Molecular Formular: C16H18N6
• Molecular Mass: 294.35432
• Monoisotopic Mass: 294.15929461
• SMILES: c1(n(nc(n1)C1CC1)c1c(c(ccc1)C)C)Cn1nncc1
• Canonical SMILES: Cc1cccc(c1C)n1nc(nc1Cn1nncc1)C1CC1
• InChI: InChI=1S/C16H18N6/c1-11-4-3-5-14(12(11)2)22-15(10-21-9-8-17-20-21)18-16(19-22)13-6-7-13/h3-5,8-9,13H,6-7,10H2,1-2H3
• InChIKey: STCPZEZJNZLUCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-1-(2,3-dimethylphenyl)-5-(1H-1,2,3-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclopropyl-1-(2,3-dimethylphenyl)-5-(1,2,3-triazol-1-ylmethyl)-1,2,4-triazole
• Synonyms: 1-{[3-cyclopropyl-1-(2,3-dimethylphenyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2830927
• LogD (pH = 7.4): 3.283137
• Log P: 3.2831378
• Molar Refractivity: 96.8998 cm^3
• Polarizability: 32.04869 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.27
• LOG S: -3.29
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 4