1-[2-(pyridin-2-yl)ethyl]-1H-1,2,3,4-tetrazole-5-thiol

• ChemBase ID: 269461
• Molecular Formular: C8H9N5S
• Molecular Mass: 207.25556
• Monoisotopic Mass: 207.05786631
• SMILES: n1(c(nnn1)S)CCc1ncccc1
• Canonical SMILES: Sc1nnnn1CCc1ccccn1
• InChI: InChI=1S/C8H9N5S/c14-8-10-11-12-13(8)6-4-7-3-1-2-5-9-7/h1-3,5H,4,6H2,(H,10,12,14)
• InChIKey: SZEBWIIQVYHJKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11202741
• PubChem SID: 164325371
• PubChem CID: 29070057

CALCULATED PROPERTIES

• Acid pKa: 7.29986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.73981035
• LogD (pH = 7.4): 0.6157294
• Log P: 0.8561646
• Molar Refractivity: 67.6506 cm^3
• Polarizability: 20.712637 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 1.186

Product Information

• Purity: 95%