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

• ChemBase ID: 27921
• Molecular Formular: C9H10N4S
• Molecular Mass: 206.2675
• Monoisotopic Mass: 206.06261734
• SMILES: n1(c(nnc1S)c1ncccc1)CC
• Canonical SMILES: CCn1c(S)nnc1c1ccccn1
• InChI: InChI=1S/C9H10N4S/c1-2-13-8(11-12-9(13)14)7-5-3-4-6-10-7/h3-6H,2H2,1H3,(H,12,14)
• InChIKey: YUPBGDLTPFQSKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 438231-11-9
• MDL Number: MFCD03075386
• PubChem SID: 160991228
• PubChem CID: 3717567

CALCULATED PROPERTIES

• Acid pKa: 7.8012285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4431107
• LogD (pH = 7.4): 1.306436
• Log P: 1.4452134
• Molar Refractivity: 68.9301 cm^3
• Polarizability: 22.31256 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.338

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%