4-[5-[[3-[(3-ethynyl-5-fluorosulfonyloxyphenyl)methylcarbamoyl]anilino]methyl]-1H-1,2,4-triazol-3-yl]pyridine

C24H19FN6O4S — CID 162366189

About 4-[5-[[3-[(3-ethynyl-5-fluorosulfonyloxyphenyl)methylcarbamoyl]anilino]methyl]-1H-1,2,4-triazol-3-yl]pyridine

4-[5-[[3-[(3-ethynyl-5-fluorosulfonyloxyphenyl)methylcarbamoyl]anilino]methyl]-1H-1,2,4-triazol-3-yl]pyridine (PubChem CID 162366189) has the molecular formula C24H19FN6O4S and a molecular weight of 506.52 g/mol. Its IUPAC name is 4-[5-[[3-[(3-ethynyl-5-fluorosulfonyloxyphenyl)methylcarbamoyl]anilino]methyl]-1H-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

• Compound Name: 4-[5-[[3-[(3-ethynyl-5-fluorosulfonyloxyphenyl)methylcarbamoyl]anilino]methyl]-1H-1,2,4-triazol-3-yl]pyridine
• PubChem CID: 162366189
• Molecular Formula: C24H19FN6O4S
• Molecular Weight: 506.52 g/mol
• Exact Mass: 506.12
• IUPAC Name: 4-[5-[[3-[(3-ethynyl-5-fluorosulfonyloxyphenyl)methylcarbamoyl]anilino]methyl]-1H-1,2,4-triazol-3-yl]pyridine
• SMILES: C#Cc1cc(CNC(=O)c2cccc(NCc3nc(-c4ccncc4)n[nH]3)c2)cc(OS(=O)(=O)F)c1
• InChI: InChI=1S/C24H19FN6O4S/c1-2-16-10-17(12-21(11-16)35-36(25,33)34)14-28-24(32)19-4-3-5-20(13-19)27-15-22-29-23(31-30-22)18-6-8-26-9-7-18/h1,3-13,27H,14-15H2,(H,28,32)(H,29,30,31)
• InChIKey: NVQHKZUCZGVDDV-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 138.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.52
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[3-[(3-ethynyl-5-fluorosulfonyloxyphenyl)methylcarbamoyl]anilino]methyl]-1H-1,2,4-triazol-3-yl]pyridine?

The IUPAC name of 4-[5-[[3-[(3-ethynyl-5-fluorosulfonyloxyphenyl)methylcarbamoyl]anilino]methyl]-1H-1,2,4-triazol-3-yl]pyridine (CID 162366189) is 4-[5-[[3-[(3-ethynyl-5-fluorosulfonyloxyphenyl)methylcarbamoyl]anilino]methyl]-1H-1,2,4-triazol-3-yl]pyridine.

What is the SMILES notation for 4-[5-[[3-[(3-ethynyl-5-fluorosulfonyloxyphenyl)methylcarbamoyl]anilino]methyl]-1H-1,2,4-triazol-3-yl]pyridine?

The canonical SMILES for 4-[5-[[3-[(3-ethynyl-5-fluorosulfonyloxyphenyl)methylcarbamoyl]anilino]methyl]-1H-1,2,4-triazol-3-yl]pyridine is C#Cc1cc(CNC(=O)c2cccc(NCc3nc(-c4ccncc4)n[nH]3)c2)cc(OS(=O)(=O)F)c1.

What is the InChIKey of 4-[5-[[3-[(3-ethynyl-5-fluorosulfonyloxyphenyl)methylcarbamoyl]anilino]methyl]-1H-1,2,4-triazol-3-yl]pyridine?

The InChIKey is NVQHKZUCZGVDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN6O4S/c1-2-16-10-17(12-21(11-16)35-36(25,33)34)14-28-24(32)19-4-3-5-20(13-19)27-15-22-29-23(31-30-22)18-6-8-26-9-7-18/h1,3-13,27H,14-15H2,(H,28,32)(H,29,30,31).

What are the key properties of 4-[5-[[3-[(3-ethynyl-5-fluorosulfonyloxyphenyl)methylcarbamoyl]anilino]methyl]-1H-1,2,4-triazol-3-yl]pyridine?

4-[5-[[3-[(3-ethynyl-5-fluorosulfonyloxyphenyl)methylcarbamoyl]anilino]methyl]-1H-1,2,4-triazol-3-yl]pyridine has a molecular weight of 506.52 g/mol, XLogP of 2.98, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[3-[(3-ethynyl-5-fluorosulfonyloxyphenyl)methylcarbamoyl]anilino]methyl]-1H-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 162366189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).