N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase ID: 706564
• Molecular Formular: C13H16N4OS
• Molecular Mass: 276.35734
• Monoisotopic Mass: 276.10448215
• SMILES: n1c([nH]nc1)SCCNC1Cc2c(OC1)cccc2
• Canonical SMILES: C(NC1COc2c(C1)cccc2)CSc1ncn[nH]1
• InChI: InChI=1S/C13H16N4OS/c1-2-4-12-10(3-1)7-11(8-18-12)14-5-6-19-13-15-9-16-17-13/h1-4,9,11,14H,5-8H2,(H,15,16,17)
• InChIKey: LVQXUVSADTXOAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC Traditional name: N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• Synonyms: 3,4-dihydro-2H-chromen-3-yl[2-(1H-1,2,4-triazol-5-ylthio)ethyl]amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.2186265
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8989536
• LogD (pH = 7.4): 0.33832282
• Log P: 0.48352808
• Molar Refractivity: 77.6113 cm^3
• Polarizability: 29.524529 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.28
• LOG S: -2.48
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 5