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

• ChemBase ID: 11639
• Molecular Formular: C9H10N4S
• Molecular Mass: 206.2675
• Monoisotopic Mass: 206.06261734
• SMILES: n1(c(nnc1S)c1cnccc1)CC
• Canonical SMILES: CCn1c(S)nnc1c1cccnc1
• InChI: InChI=1S/C9H10N4S/c1-2-13-8(11-12-9(13)14)7-4-3-5-10-6-7/h3-6H,2H2,1H3,(H,12,14)
• InChIKey: NCPZCRVLFQRVRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-ethyl-5-(pyridin-3-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Ethyl-5-pyridin-3-yl-4H-[1,2,4]triazole-3-thiol; 4-ethyl-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 26131-68-0
• MDL Number: MFCD02229826
• PubChem SID: 160974946
• PubChem CID: 758271

CALCULATED PROPERTIES

• Acid pKa: 7.7620096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0459497
• LogD (pH = 7.4): 0.9095155
• Log P: 1.0593631
• Molar Refractivity: 69.3021 cm^3
• Polarizability: 22.305672 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.128

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%