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

• ChemBase ID: 27924
• Molecular Formular: C10H14N4S
• Molecular Mass: 222.30996
• Monoisotopic Mass: 222.09391747
• SMILES: n1(c(nnc1S)Cc1n(ccc1)C)CC
• Canonical SMILES: CCn1c(nnc1S)Cc1cccn1C
• InChI: InChI=1S/C10H14N4S/c1-3-14-9(11-12-10(14)15)7-8-5-4-6-13(8)2/h4-6H,3,7H2,1-2H3,(H,12,15)
• InChIKey: AWANLDJFCKPQRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03423484
• PubChem SID: 160991231
• PubChem CID: 17060528

CALCULATED PROPERTIES

• Acid pKa: 8.006261
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4317547
• LogD (pH = 7.4): 1.3411677
• Log P: 1.4332312
• Molar Refractivity: 65.053 cm^3
• Polarizability: 23.757236 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false