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

• ChemBase ID: 28091
• Molecular Formular: C12H11N3O2S
• Molecular Mass: 261.29964
• Monoisotopic Mass: 261.05719761
• SMILES: n1(c(nnc1S)c1cc2c(OCO2)cc1)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H11N3O2S/c1-2-5-15-11(13-14-12(15)18)8-3-4-9-10(6-8)17-7-16-9/h2-4,6H,1,5,7H2,(H,14,18)
• InChIKey: SISWGCCVSKAIFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03848612
• PubChem SID: 160991398
• PubChem CID: 1485680

CALCULATED PROPERTIES

• Acid pKa: 7.6215653
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2715013
• LogD (pH = 7.4): 2.0801477
• Log P: 2.274711
• Molar Refractivity: 81.64 cm^3
• Polarizability: 27.34684 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false