N-methyl-N-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]thian-4-amine

• ChemBase ID: 435942
• Molecular Formular: C15H20N4S
• Molecular Mass: 288.4111
• Monoisotopic Mass: 288.14086766
• SMILES: n1n(cc(n1)CN(C1CCSCC1)C)c1ccccc1
• Canonical SMILES: CN(C1CCSCC1)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C15H20N4S/c1-18(14-7-9-20-10-8-14)11-13-12-19(17-16-13)15-5-3-2-4-6-15/h2-6,12,14H,7-11H2,1H3
• InChIKey: NXMHGWUVTROXTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]thian-4-amine
• IUPAC Traditional name: N-methyl-N-[(1-phenyl-1,2,3-triazol-4-yl)methyl]thian-4-amine
• Synonyms: N-methyl-N-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]tetrahydro-2H-thiopyran-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.42275837
• LogD (pH = 7.4): 2.1123254
• Log P: 2.5537174
• Molar Refractivity: 85.2503 cm^3
• Polarizability: 33.288246 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.65
• LOG S: -2.56
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4