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

• ChemBase ID: 27846
• Molecular Formular: C13H15N3O2S
• Molecular Mass: 277.3421
• Monoisotopic Mass: 277.08849774
• SMILES: n1(c(nnc1S)c1cc(c(cc1)OC)OC)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C13H15N3O2S/c1-4-7-16-12(14-15-13(16)19)9-5-6-10(17-2)11(8-9)18-3/h4-6,8H,1,7H2,2-3H3,(H,15,19)
• InChIKey: JCRDSESGVZXDSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00617762
• PubChem SID: 160991153
• PubChem CID: 661928

CALCULATED PROPERTIES

• Acid pKa: 7.787876
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3339226
• LogD (pH = 7.4): 2.1937196
• Log P: 2.336135
• Molar Refractivity: 88.7995 cm^3
• Polarizability: 29.915243 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false