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

• ChemBase ID: 113886
• Molecular Formular: C12H12N4S
• Molecular Mass: 244.31548
• Monoisotopic Mass: 244.0782674
• SMILES: c1(c2c[nH]c3c2cccc3)n(c(nn1)S)CC
• Canonical SMILES: CCn1c(S)nnc1c1c[nH]c2c1cccc2
• InChI: InChI=1S/C12H12N4S/c1-2-16-11(14-15-12(16)17)9-7-13-10-6-4-3-5-8(9)10/h3-7,13H,2H2,1H3,(H,15,17)
• InChIKey: WBXKXVACIHNWJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04971903
• PubChem SID: 162099189
• PubChem CID: 5497617

CALCULATED PROPERTIES

• Acid pKa: 8.24192
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3750007
• LogD (pH = 7.4): 2.3197427
• Log P: 2.3757975
• Molar Refractivity: 82.5455 cm^3
• Polarizability: 28.443762 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.524

Product Information

• Purity: 95+%