4-(6-methoxypyridin-3-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase ID: 270386
• Molecular Formular: C8H8N4OS
• Molecular Mass: 208.24032
• Monoisotopic Mass: 208.0418819
• SMILES: n1(c(=S)[nH]nc1)c1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)n1cn[nH]c1=S
• InChI: InChI=1S/C8H8N4OS/c1-13-7-3-2-6(4-9-7)12-5-10-11-8(12)14/h2-5H,1H3,(H,11,14)
• InChIKey: PHSREVJQINTRFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-methoxypyridin-3-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC Traditional name: 4-(6-methoxypyridin-3-yl)-2H-1,2,4-triazole-3-thione
• Synonyms: 4-(6-methoxypyridin-3-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

Database IDs

• MDL Number: MFCD11201342
• PubChem SID: 164326296
• PubChem CID: 29064810

CALCULATED PROPERTIES

• Acid pKa: 7.3610897
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3765537
• LogD (pH = 7.4): 1.0954595
• Log P: 1.3820608
• Molar Refractivity: 55.9601 cm^3
• Polarizability: 21.348936 Å^3
• Polar Surface Area: 49.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): -0.195

Product Information

• Purity: 95%