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

• ChemBase ID: 113885
• Molecular Formular: C11H10N4S
• Molecular Mass: 230.2889
• Monoisotopic Mass: 230.06261734
• SMILES: c1(c2c[nH]c3c2cccc3)n(c(nn1)S)C
• Canonical SMILES: Cn1c(S)nnc1c1c[nH]c2c1cccc2
• InChI: InChI=1S/C11H10N4S/c1-15-10(13-14-11(15)16)8-6-12-9-5-3-2-4-7(8)9/h2-6,12H,1H3,(H,14,16)
• InChIKey: FYKQPEUHIODMES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03618465
• PubChem SID: 162099188
• PubChem CID: 5627707

CALCULATED PROPERTIES

• Acid pKa: 8.205629
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.018125
• LogD (pH = 7.4): 1.9584019
• Log P: 2.0189896
• Molar Refractivity: 77.7969 cm^3
• Polarizability: 26.597466 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.183

Product Information

• Purity: 95+%