1-(4-methoxyphenyl)-3-(propan-2-yl)-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase ID: 523649
• Molecular Formular: C15H18N6O
• Molecular Mass: 298.34302
• Monoisotopic Mass: 298.15420923
• SMILES: c1(nc(nn1c1ccc(cc1)OC)C(C)C)Cn1ncnc1
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1Cn1ncnc1)C(C)C
• InChI: InChI=1S/C15H18N6O/c1-11(2)15-18-14(8-20-10-16-9-17-20)21(19-15)12-4-6-13(22-3)7-5-12/h4-7,9-11H,8H2,1-3H3
• InChIKey: ASRFHOQXTXQQEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-3-(propan-2-yl)-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-isopropyl-1-(4-methoxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• Synonyms: 3-isopropyl-1-(4-methoxyphenyl)-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3050954
• LogD (pH = 7.4): 2.305346
• Log P: 2.305349
• Molar Refractivity: 95.8999 cm^3
• Polarizability: 31.765497 Å^3
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.33
• LOG S: -3.36
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 5