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

• ChemBase ID: 796084
• Molecular Formular: C8H10N4S
• Molecular Mass: 194.2568
• Monoisotopic Mass: 194.06261734
• SMILES: n1nc(n(c1c1n(ccc1)C)C)S
• Canonical SMILES: Cn1cccc1c1nnc(n1C)S
• InChI: InChI=1S/C8H10N4S/c1-11-5-3-4-6(11)7-9-10-8(13)12(7)2/h3-5H,1-2H3,(H,10,13)
• InChIKey: ZPDBOAVMKVEWSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 741690-24-4

CALCULATED PROPERTIES

• Acid pKa: 8.064467
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1426103
• LogD (pH = 7.4): 1.0621732
• Log P: 1.1437889
• Molar Refractivity: 66.2434 cm^3
• Polarizability: 20.823483 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%