1-[(4-ethylphenyl)methyl]-5-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-yl}-1H-1,2,4-triazole

• ChemBase ID: 492933
• Molecular Formular: C18H18N6OS
• Molecular Mass: 366.44012
• Monoisotopic Mass: 366.12628023
• SMILES: c1(n(ncn1)Cc1ccc(cc1)CC)c1oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: CCc1ccc(cc1)Cn1ncnc1c1ccc(o1)CSc1nnc[nH]1
• InChI: InChI=1S/C18H18N6OS/c1-2-13-3-5-14(6-4-13)9-24-17(19-12-22-24)16-8-7-15(25-16)10-26-18-20-11-21-23-18/h3-8,11-12H,2,9-10H2,1H3,(H,20,21,23)
• InChIKey: OQGYSQSCRINHNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-ethylphenyl)methyl]-5-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-yl}-1H-1,2,4-triazole
• IUPAC Traditional name: 1-[(4-ethylphenyl)methyl]-5-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-yl}-1,2,4-triazole
• Synonyms: 1-(4-ethylbenzyl)-5-{5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furyl}-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.834158
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1000397
• LogD (pH = 7.4): 3.0863206
• Log P: 3.1004007
• Molar Refractivity: 125.9793 cm^3
• Polarizability: 38.80643 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.36
• LOG S: -3.89
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 7