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

• ChemBase ID: 27773
• Molecular Formular: C13H11N3S2
• Molecular Mass: 273.37654
• Monoisotopic Mass: 273.03943937
• SMILES: c1(c2csc3c2cccc3)n(c(nn1)S)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1c1csc2c1cccc2
• InChI: InChI=1S/C13H11N3S2/c1-2-7-16-12(14-15-13(16)17)10-8-18-11-6-4-3-5-9(10)11/h2-6,8H,1,7H2,(H,15,17)
• InChIKey: SZKCWDGVAHFHQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03423458
• PubChem SID: 160991080
• PubChem CID: 843535

CALCULATED PROPERTIES

• Acid pKa: 8.092741
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5263984
• LogD (pH = 7.4): 3.450566
• Log P: 3.5275023
• Molar Refractivity: 89.2132 cm^3
• Polarizability: 31.082897 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false