methyl({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)(2-methylpropyl)amine

• ChemBase ID: 550300
• Molecular Formular: C17H26N4OS
• Molecular Mass: 334.47954
• Monoisotopic Mass: 334.18273247
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(CC(C)C)C)C
• Canonical SMILES: CC(CN(Cc1nnc(n1C)SCCOc1ccccc1)C)C
• InChI: InChI=1S/C17H26N4OS/c1-14(2)12-20(3)13-16-18-19-17(21(16)4)23-11-10-22-15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3
• InChIKey: RMEGAXUALJFDBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)(2-methylpropyl)amine
• IUPAC Traditional name: methyl({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)(2-methylpropyl)amine
• Synonyms: N,2-dimethyl-N-({4-methyl-5-[(2-phenoxyethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2457622
• LogD (pH = 7.4): 2.8060343
• Log P: 3.0736978
• Molar Refractivity: 98.7272 cm^3
• Polarizability: 37.624958 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.37
• LOG S: -3.58
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 8