dimethyl(1-{3-[3-(methylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl}ethyl)amine

• ChemBase ID: 858686
• Molecular Formular: C13H18N4S
• Molecular Mass: 262.37382
• Monoisotopic Mass: 262.1252176
• SMILES: n1c([nH]nc1SC)c1cc(C(N(C)C)C)ccc1
• Canonical SMILES: CSc1n[nH]c(n1)c1cccc(c1)C(N(C)C)C
• InChI: InChI=1S/C13H18N4S/c1-9(17(2)3)10-6-5-7-11(8-10)12-14-13(18-4)16-15-12/h5-9H,1-4H3,(H,14,15,16)
• InChIKey: WDYZKHLLYIVFQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(1-{3-[3-(methylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl}ethyl)amine
• IUPAC Traditional name: dimethyl(1-{3-[5-(methylsulfanyl)-2H-1,2,4-triazol-3-yl]phenyl}ethyl)amine
• Synonyms: N,N-dimethyl-1-{3-[3-(methylthio)-1H-1,2,4-triazol-5-yl]phenyl}ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.336564
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.017915798
• LogD (pH = 7.4): 1.4175112
• Log P: 2.2092159
• Molar Refractivity: 89.6875 cm^3
• Polarizability: 30.343529 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.85
• LOG S: -2.54
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4