4-(5-chloro-1,2,4-thiadiazol-3-yl)pyridine

• ChemBase ID: 243232
• Molecular Formular: C7H4ClN3S
• Molecular Mass: 197.64476
• Monoisotopic Mass: 196.98144582
• SMILES: n1c(nsc1Cl)c1ccncc1
• Canonical SMILES: Clc1snc(n1)c1ccncc1
• InChI: InChI=1S/C7H4ClN3S/c8-7-10-6(11-12-7)5-1-3-9-4-2-5/h1-4H
• InChIKey: RFBQTVUUQQKKQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-1,2,4-thiadiazol-3-yl)pyridine
• IUPAC Traditional name: 4-(5-chloro-1,2,4-thiadiazol-3-yl)pyridine
• Synonyms: 4-(5-chloro-1,2,4-thiadiazol-3-yl)pyridine

Database IDs

• MDL Number: MFCD11052452
• PubChem SID: 164299142
• PubChem CID: 21928608

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2200582
• LogD (pH = 7.4): 2.2210972
• Log P: 2.2211103
• Molar Refractivity: 59.3598 cm^3
• Polarizability: 18.675653 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.139

Product Information

• Purity: 95%