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

• ChemBase ID: 249632
• Molecular Formular: C10H10N4S
• Molecular Mass: 218.2782
• Monoisotopic Mass: 218.06261734
• SMILES: n1(c(nnc1S)c1ccncc1)C1CC1
• Canonical SMILES: Sc1nnc(n1C1CC1)c1ccncc1
• InChI: InChI=1S/C10H10N4S/c15-10-13-12-9(14(10)8-1-2-8)7-3-5-11-6-4-7/h3-6,8H,1-2H2,(H,13,15)
• InChIKey: XDRDJURZUPOSBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07311003
• PubChem SID: 164305542
• PubChem CID: 4962549

CALCULATED PROPERTIES

• Acid pKa: 7.7121377
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1567154
• LogD (pH = 7.4): 1.003429
• Log P: 1.1681198
• Molar Refractivity: 71.7647 cm^3
• Polarizability: 23.416315 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 303 - 305°C
• Hydrophobicity(logP): -0.782

Product Information

• Purity: 95%