4-propyl-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 234545
• Molecular Formular: C10H12N4S
• Molecular Mass: 220.29408
• Monoisotopic Mass: 220.0782674
• SMILES: n1(c(nnc1S)c1ccncc1)CCC
• Canonical SMILES: CCCn1c(S)nnc1c1ccncc1
• InChI: InChI=1S/C10H12N4S/c1-2-7-14-9(12-13-10(14)15)8-3-5-11-6-4-8/h3-6H,2,7H2,1H3,(H,13,15)
• InChIKey: LZRLGHCSTYKCRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 90871-45-7
• MDL Number: MFCD05134115
• PubChem SID: 164290455
• PubChem CID: 951876

CALCULATED PROPERTIES

• Acid pKa: 7.8225446
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5709058
• LogD (pH = 7.4): 1.4486281
• Log P: 1.5818856
• Molar Refractivity: 73.8261 cm^3
• Polarizability: 24.145088 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258 - 260°C
• Hydrophobicity(logP): 1.507

Product Information

• Purity: 95%