1-(2,3-dihydro-1H-inden-4-yl)-5-[2-(methylsulfanyl)ethyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase ID: 375334
• Molecular Formular: C17H20N6S
• Molecular Mass: 340.4459
• Monoisotopic Mass: 340.14701567
• SMILES: n1(c(nc(n1)Cn1ncnc1)CCSC)c1c2c(ccc1)CCC2
• Canonical SMILES: CSCCc1nc(nn1c1cccc2c1CCC2)Cn1cncn1
• InChI: InChI=1S/C17H20N6S/c1-24-9-8-17-20-16(10-22-12-18-11-19-22)21-23(17)15-7-3-5-13-4-2-6-14(13)15/h3,5,7,11-12H,2,4,6,8-10H2,1H3
• InChIKey: RESXPBCWPTTXSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-4-yl)-5-[2-(methylsulfanyl)ethyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-4-yl)-5-[2-(methylsulfanyl)ethyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• Synonyms: 1-(2,3-dihydro-1H-inden-4-yl)-5-[2-(methylthio)ethyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2369108
• LogD (pH = 7.4): 3.2371812
• Log P: 3.2371848
• Molar Refractivity: 110.1977 cm^3
• Polarizability: 36.945347 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.88
• LOG S: -4.14
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 6