4-(1,2,3-thiadiazol-4-yl)benzamide

• ChemBase ID: 85954
• Molecular Formular: C9H7N3OS
• Molecular Mass: 205.23638
• Monoisotopic Mass: 205.03098286
• SMILES: n1nc(cs1)c1ccc(cc1)C(=O)N
• Canonical SMILES: NC(=O)c1ccc(cc1)c1csnn1
• InChI: InChI=1S/C9H7N3OS/c10-9(13)7-3-1-6(2-4-7)8-5-14-12-11-8/h1-5H,(H2,10,13)
• InChIKey: PAVNUEROKSNSDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175205-53-5
• MDL Number: MFCD00173809
• PubChem SID: 162073070
• PubChem CID: 2739359

CALCULATED PROPERTIES

• Log P: 1.4456995
• Molar Refractivity: 54.1986 cm^3
• Polarizability: 21.043592 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.060409
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4456989
• LogD (pH = 7.4): 1.4456995

PROPERTIES

Product Information

• Purity: 95%