4-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase ID: 13162
• Molecular Formular: C13H14N4S
• Molecular Mass: 258.34206
• Monoisotopic Mass: 258.09391747
• SMILES: c1ccc2c(c1)[nH]c(c2Cc1n(c(=S)[nH]n1)C)C
• Canonical SMILES: Cc1[nH]c2c(c1Cc1n[nH]c(=S)n1C)cccc2
• InChI: InChI=1S/C13H14N4S/c1-8-10(7-12-15-16-13(18)17(12)2)9-5-3-4-6-11(9)14-8/h3-6,14H,7H2,1-2H3,(H,16,18)
• InChIKey: BYZVOCXJMZFPRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC Traditional name: 4-methyl-5-[(2-methyl-1H-indol-3-yl)methyl]-2H-1,2,4-triazole-3-thione
• Synonyms: 4-Methyl-5-(2-methyl-1H-indol-3-ylmethyl)-2,4-dihydro-[1,2,4]triazole-3-thione

Database IDs

• CAS Number: 436096-84-3
• MDL Number: MFCD02938943
• PubChem SID: 160976469
• PubChem CID: 806411

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 7.8294387
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.6844735
• LogD (pH = 7.4): 2.560971
• Log P: 2.6863503
• Molar Refractivity: 77.0113 cm^3
• Polarizability: 30.411856 Å^3
• Polar Surface Area: 43.42 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false