N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]thian-4-amine

• ChemBase ID: 864409
• Molecular Formular: C11H20N4S
• Molecular Mass: 240.3683
• Monoisotopic Mass: 240.14086766
• SMILES: c1(ncnn1CC)C(NC1CCSCC1)C
• Canonical SMILES: CCn1ncnc1C(NC1CCSCC1)C
• InChI: InChI=1S/C11H20N4S/c1-3-15-11(12-8-13-15)9(2)14-10-4-6-16-7-5-10/h8-10,14H,3-7H2,1-2H3
• InChIKey: YTYZJSNIADOVQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]thian-4-amine
• IUPAC Traditional name: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]thian-4-amine
• Synonyms: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]tetrahydro-2H-thiopyran-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2626822
• LogD (pH = 7.4): 0.46695533
• Log P: 1.124334
• Molar Refractivity: 80.4061 cm^3
• Polarizability: 26.603128 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.63
• LOG S: -0.48
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 4