6-chloro-N-(1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide

• ChemBase ID: 278585
• Molecular Formular: C8H5ClN4OS
• Molecular Mass: 240.6695
• Monoisotopic Mass: 239.98725948
• SMILES: c1(NC(=O)c2cnc(cc2)Cl)scnn1
• Canonical SMILES: Clc1ccc(cn1)C(=O)Nc1nncs1
• InChI: InChI=1S/C8H5ClN4OS/c9-6-2-1-5(3-10-6)7(14)12-8-13-11-4-15-8/h1-4H,(H,12,13,14)
• InChIKey: DYDNPFIPJBKLFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
• IUPAC Traditional name: 6-chloro-N-(1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
• Synonyms: 6-chloro-N-(1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide

Database IDs

• MDL Number: MFCD08587941
• PubChem SID: 164334495
• PubChem CID: 17144230

CALCULATED PROPERTIES

• Molar Refractivity: 60.1052 cm^3
• Polarizability: 21.078556 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 7.146028
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1217612
• LogD (pH = 7.4): 0.7218477
• Log P: 1.1309761

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.558

Product Information

• Purity: 95%