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

• ChemBase ID: 630449
• Molecular Formular: C13H16N4S
• Molecular Mass: 260.35794
• Monoisotopic Mass: 260.10956753
• SMILES: n1(ncnc1)c1c(CNC2CCSC2)cccc1
• Canonical SMILES: C1SCC(C1)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C13H16N4S/c1-2-4-13(17-10-14-9-16-17)11(3-1)7-15-12-5-6-18-8-12/h1-4,9-10,12,15H,5-8H2
• InChIKey: UVUYNXBGKLEERC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}thiolan-3-amine
• IUPAC Traditional name: N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}thiolan-3-amine
• Synonyms: N-[2-(1H-1,2,4-triazol-1-yl)benzyl]tetrahydrothiophen-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5965582
• LogD (pH = 7.4): -0.45784384
• Log P: 1.5676866
• Molar Refractivity: 76.5835 cm^3
• Polarizability: 29.59386 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: 1.74
• LOG S: -1.58
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 4