4-methyl-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27923
• Molecular Formular: C9H12N4S
• Molecular Mass: 208.28338
• Monoisotopic Mass: 208.0782674
• SMILES: n1(c(nnc1S)Cc1n(ccc1)C)C
• Canonical SMILES: Cn1cccc1Cc1nnc(n1C)S
• InChI: InChI=1S/C9H12N4S/c1-12-5-3-4-7(12)6-8-10-11-9(14)13(8)2/h3-5H,6H2,1-2H3,(H,11,14)
• InChIKey: KPQVGQLSCPQVCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazole-3-thiol
• Synonyms: 4-Methyl-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD03423483
• PubChem SID: 160991230
• PubChem CID: 2049983

CALCULATED PROPERTIES

• Acid pKa: 7.947488
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0747502
• LogD (pH = 7.4): 0.97262424
• Log P: 1.0764233
• Molar Refractivity: 60.3044 cm^3
• Polarizability: 21.918991 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false