5-(2H-1,3-benzodioxol-5-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 28090
• Molecular Formular: C11H11N3O2S
• Molecular Mass: 249.28894
• Monoisotopic Mass: 249.05719761
• SMILES: n1(c(nnc1S)c1cc2c(OCO2)cc1)CC
• Canonical SMILES: CCn1c(S)nnc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H11N3O2S/c1-2-14-10(12-13-11(14)17)7-3-4-8-9(5-7)16-6-15-8/h3-5H,2,6H2,1H3,(H,13,17)
• InChIKey: KZMHWIQZJUXNDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-yl)-4-ethyl-1,2,4-triazole-3-thiol
• Synonyms: 5-(1,3-Benzodioxol-5-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD03467442
• PubChem SID: 160991397
• PubChem CID: 843859

CALCULATED PROPERTIES

• Acid pKa: 7.5862417
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8967898
• LogD (pH = 7.4): 1.6929244
• Log P: 1.900269
• Molar Refractivity: 77.2259 cm^3
• Polarizability: 25.67484 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false