N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}thian-4-amine

• ChemBase ID: 848362
• Molecular Formular: C15H20N4S
• Molecular Mass: 288.4111
• Monoisotopic Mass: 288.14086766
• SMILES: n1(ncnc1)c1ccc(C(NC2CCSCC2)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)n1ncnc1)NC1CCSCC1
• InChI: InChI=1S/C15H20N4S/c1-12(18-14-6-8-20-9-7-14)13-2-4-15(5-3-13)19-11-16-10-17-19/h2-5,10-12,14,18H,6-9H2,1H3
• InChIKey: FKQANQAVTGUGGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 2.06
• LOG S: -2.05

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0145425
• LogD (pH = 7.4): -0.2518863
• Log P: 2.2001288
• Molar Refractivity: 85.7137 cm^3
• Polarizability: 33.28133 Å^3
• Polar Surface Area: 42.74 Å^2