methyl[3-(methylsulfanyl)propyl]{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase ID: 429447
• Molecular Formular: C11H22N4S
• Molecular Mass: 242.38418
• Monoisotopic Mass: 242.15651772
• SMILES: c1(n(cnn1)C(C)C)CN(CCCSC)C
• Canonical SMILES: CSCCCN(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C11H22N4S/c1-10(2)15-9-12-13-11(15)8-14(3)6-5-7-16-4/h9-10H,5-8H2,1-4H3
• InChIKey: JIWATTYDQJFSTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[3-(methylsulfanyl)propyl]{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC Traditional name: [(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl)[3-(methylsulfanyl)propyl]amine
• Synonyms: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-3-(methylthio)-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.47861314
• LogD (pH = 7.4): 0.80002487
• Log P: 0.9141827
• Molar Refractivity: 73.0001 cm^3
• Polarizability: 27.338928 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.38
• LOG S: -1.14
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 7