4-(5-methyl-4H-1,2,4-triazol-3-yl)-N-[3-(methylsulfanyl)propyl]aniline

• ChemBase ID: 667920
• Molecular Formular: C13H18N4S
• Molecular Mass: 262.37382
• Monoisotopic Mass: 262.1252176
• SMILES: n1c([nH]c(n1)C)c1ccc(NCCCSC)cc1
• Canonical SMILES: CSCCCNc1ccc(cc1)c1nnc([nH]1)C
• InChI: InChI=1S/C13H18N4S/c1-10-15-13(17-16-10)11-4-6-12(7-5-11)14-8-3-9-18-2/h4-7,14H,3,8-9H2,1-2H3,(H,15,16,17)
• InChIKey: VRHMZYCMPPDIQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methyl-4H-1,2,4-triazol-3-yl)-N-[3-(methylsulfanyl)propyl]aniline
• IUPAC Traditional name: 4-(5-methyl-4H-1,2,4-triazol-3-yl)-N-[3-(methylsulfanyl)propyl]aniline
• Synonyms: N-[3-(methylthio)propyl]-4-(5-methyl-4H-1,2,4-triazol-3-yl)aniline

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.6981325
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4972059
• LogD (pH = 7.4): 1.5226291
• Log P: 1.5231736
• Molar Refractivity: 90.8024 cm^3
• Polarizability: 29.859957 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.15
• LOG S: -2.95
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6