4-fluoro-N-[5-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

C15H10FN7O2S2 — CID 22577400

About 4-fluoro-N-[5-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

4-fluoro-N-[5-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 22577400) has the molecular formula C15H10FN7O2S2 and a molecular weight of 403.42 g/mol. Its IUPAC name is 4-fluoro-N-[5-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[5-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 22577400
• Molecular Formula: C15H10FN7O2S2
• Molecular Weight: 403.42 g/mol
• Exact Mass: 403.03
• IUPAC Name: 4-fluoro-N-[5-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: O=C(Nc1nnc(SCc2cc(=O)n3[nH]cnc3n2)s1)c1ccc(F)cc1
• InChI: InChI=1S/C15H10FN7O2S2/c16-9-3-1-8(2-4-9)12(25)20-14-21-22-15(27-14)26-6-10-5-11(24)23-13(19-10)17-7-18-23/h1-5,7H,6H2,(H,17,18,19)(H,20,21,25)
• InChIKey: OSQNSCSKDHEJII-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 117.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.42
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[5-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 4-fluoro-N-[5-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 22577400) is 4-fluoro-N-[5-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 4-fluoro-N-[5-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 4-fluoro-N-[5-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(SCc2cc(=O)n3[nH]cnc3n2)s1)c1ccc(F)cc1.

What is the InChIKey of 4-fluoro-N-[5-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is OSQNSCSKDHEJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN7O2S2/c16-9-3-1-8(2-4-9)12(25)20-14-21-22-15(27-14)26-6-10-5-11(24)23-13(19-10)17-7-18-23/h1-5,7H,6H2,(H,17,18,19)(H,20,21,25).

What are the key properties of 4-fluoro-N-[5-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

4-fluoro-N-[5-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 403.42 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[5-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 22577400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).