4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{[(4-ethylphenyl)methyl]sulfanyl}-5-methyl-4H-1,2,4-triazole

• ChemBase ID: 86873
• Molecular Formular: C20H21N3O2S
• Molecular Mass: 367.46464
• Monoisotopic Mass: 367.13544793
• SMILES: n1(c2cc3c(cc2)OCCO3)c(nnc1C)SCc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CSc1nnc(n1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C20H21N3O2S/c1-3-15-4-6-16(7-5-15)13-26-20-22-21-14(2)23(20)17-8-9-18-19(12-17)25-11-10-24-18/h4-9,12H,3,10-11,13H2,1-2H3
• InChIKey: OETRZZUVTFASMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{[(4-ethylphenyl)methyl]sulfanyl}-5-methyl-4H-1,2,4-triazole
• IUPAC Traditional name: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{[(4-ethylphenyl)methyl]sulfanyl}-5-methyl-1,2,4-triazole
• Synonyms: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-ethylbenzyl)thio]-5-methyl-4H-1,2,4-triazole

Database IDs

• MDL Number: MFCD01314532
• PubChem SID: 162073989
• PubChem CID: 2800590

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6381707
• LogD (pH = 7.4): 3.6383972
• Log P: 3.6384
• Molar Refractivity: 116.1569 cm^3
• Polarizability: 40.713905 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true