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

• ChemBase ID: 239681
• Molecular Formular: C7H7N5S
• Molecular Mass: 193.22898
• Monoisotopic Mass: 193.04221625
• SMILES: n1(c(nnc1S)c1nccnc1)C
• Canonical SMILES: Cn1c(S)nnc1c1cnccn1
• InChI: InChI=1S/C7H7N5S/c1-12-6(10-11-7(12)13)5-4-8-2-3-9-5/h2-4H,1H3,(H,11,13)
• InChIKey: BBRYQLIJAGCOHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364219
• PubChem SID: 164295591
• PubChem CID: 5304733

CALCULATED PROPERTIES

• Acid pKa: 7.41809
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13429315
• LogD (pH = 7.4): -0.40600833
• Log P: -0.1292669
• Molar Refractivity: 62.0246 cm^3
• Polarizability: 19.597029 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.168

Product Information

• Purity: 95%