1-[(3-methylphenyl)methyl]-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazole

• ChemBase ID: 528166
• Molecular Formular: C15H18N6
• Molecular Mass: 282.34362
• Monoisotopic Mass: 282.15929461
• SMILES: n1(c(ncn1)CCCn1ncnc1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Cn1ncnc1CCCn1cncn1
• InChI: InChI=1S/C15H18N6/c1-13-4-2-5-14(8-13)9-21-15(17-11-19-21)6-3-7-20-12-16-10-18-20/h2,4-5,8,10-12H,3,6-7,9H2,1H3
• InChIKey: NOQAQBYSGHQQNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methylphenyl)methyl]-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-[(3-methylphenyl)methyl]-5-[3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazole
• Synonyms: 1-(3-methylbenzyl)-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0161781
• LogD (pH = 7.4): 2.0171225
• Log P: 2.0171347
• Molar Refractivity: 105.2608 cm^3
• Polarizability: 30.259888 Å^3
• Polar Surface Area: 61.42 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 1.07
• LOG S: -2.17
• Polar Surface Area: 61.42 Å^2