1-(2-methoxyphenyl)-5-[(methylsulfanyl)methyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase ID: 495796
• Molecular Formular: C14H16N6OS
• Molecular Mass: 316.38144
• Monoisotopic Mass: 316.11063016
• SMILES: n1(c(nc(n1)Cn1ncnc1)CSC)c1c(OC)cccc1
• Canonical SMILES: CSCc1nc(nn1c1ccccc1OC)Cn1cncn1
• InChI: InChI=1S/C14H16N6OS/c1-21-12-6-4-3-5-11(12)20-14(8-22-2)17-13(18-20)7-19-10-15-9-16-19/h3-6,9-10H,7-8H2,1-2H3
• InChIKey: RGJTUFBTRAJBQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-5-[(methylsulfanyl)methyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2-methoxyphenyl)-5-[(methylsulfanyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• Synonyms: 1-(2-methoxyphenyl)-5-[(methylthio)methyl]-3-(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): 1.6712253
• LogD (pH = 7.4): 1.6714399
• Log P: 1.6714426
• Molar Refractivity: 99.1787 cm^3
• Polarizability: 33.0773 Å^3
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.46
• LOG S: -2.75
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 6