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

• ChemBase ID: 249633
• Molecular Formular: C10H10N4S
• Molecular Mass: 218.2782
• Monoisotopic Mass: 218.06261734
• SMILES: n1(c(nnc1S)c1cnccc1)C1CC1
• Canonical SMILES: Sc1nnc(n1C1CC1)c1cccnc1
• InChI: InChI=1S/C10H10N4S/c15-10-13-12-9(14(10)8-3-4-8)7-2-1-5-11-6-7/h1-2,5-6,8H,3-4H2,(H,13,15)
• InChIKey: BSSUFTAITZXBCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07311002
• PubChem SID: 164305543
• PubChem CID: 4962550

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.007428
• Log P: 1.1681198
• Molar Refractivity: 71.7647 cm^3
• Polarizability: 23.41886 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 7.725284
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1545539

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): -0.782

Product Information

• Purity: 95%