[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl][1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine

• ChemBase ID: 666896
• Molecular Formular: C12H19N5S
• Molecular Mass: 265.37776
• Monoisotopic Mass: 265.13611663
• SMILES: n1c(c(sc1C)CNC(Cn1ncnc1)C)CC
• Canonical SMILES: CCc1nc(sc1CNC(Cn1cncn1)C)C
• InChI: InChI=1S/C12H19N5S/c1-4-11-12(18-10(3)16-11)5-14-9(2)6-17-8-13-7-15-17/h7-9,14H,4-6H2,1-3H3
• InChIKey: VJJJZWMEFJYSSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl][1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine
• IUPAC Traditional name: [(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl][1-(1,2,4-triazol-1-yl)propan-2-yl]amine
• Synonyms: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-(1H-1,2,4-triazol-1-yl)propan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4749753
• LogD (pH = 7.4): 0.23163548
• Log P: 1.2374339
• Molar Refractivity: 84.5429 cm^3
• Polarizability: 27.810642 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.02
• LOG S: -1.0
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6