4-methyl-3-(pyridin-2-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase ID: 239673
• Molecular Formular: C8H8N4S
• Molecular Mass: 192.24092
• Monoisotopic Mass: 192.04696728
• SMILES: n1(c(n[nH]c1=S)c1ncccc1)C
• Canonical SMILES: Cn1c(=S)[nH]nc1c1ccccn1
• InChI: InChI=1S/C8H8N4S/c1-12-7(10-11-8(12)13)6-4-2-3-5-9-6/h2-5H,1H3,(H,11,13)
• InChIKey: GBDMGESUVCCARA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(pyridin-2-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC Traditional name: 4-methyl-5-(pyridin-2-yl)-2H-1,2,4-triazole-3-thione
• Synonyms: 4-methyl-3-(pyridin-2-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

Database IDs

• MDL Number: MFCD00099435
• PubChem SID: 164295583
• PubChem CID: 2825042

CALCULATED PROPERTIES

• Acid pKa: 7.688021
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5730466
• LogD (pH = 7.4): 1.4120668
• Log P: 1.5760396
• Molar Refractivity: 54.1948 cm^3
• Polarizability: 20.65627 Å^3
• Polar Surface Area: 40.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.926

Product Information

• Purity: 95%