4-(4-bromophenyl)-2-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one

C24H15BrF5N5O5S — CID 156895340

About 4-(4-bromophenyl)-2-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one

4-(4-bromophenyl)-2-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one (PubChem CID 156895340) has the molecular formula C24H15BrF5N5O5S and a molecular weight of 660.38 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-(4-bromophenyl)-2-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one
• PubChem CID: 156895340
• Molecular Formula: C24H15BrF5N5O5S
• Molecular Weight: 660.38 g/mol
• Exact Mass: 658.99
• IUPAC Name: 4-(4-bromophenyl)-2-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one
• SMILES: CCS(=O)(=O)c1ccc(-n2ncn(-c3ccc(Br)cc3)c2=O)nc1-c1nc2cc(OC(F)(F)C(F)(F)F)ccc2o1
• InChI: InChI=1S/C24H15BrF5N5O5S/c1-2-41(37,38)18-9-10-19(35-22(36)34(12-31-35)14-5-3-13(25)4-6-14)33-20(18)21-32-16-11-15(7-8-17(16)39-21)40-24(29,30)23(26,27)28/h3-12H,2H2,1H3
• InChIKey: XIGLBSICYNVTMD-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 122.11 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.38
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one?

The IUPAC name of 4-(4-bromophenyl)-2-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one (CID 156895340) is 4-(4-bromophenyl)-2-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 4-(4-bromophenyl)-2-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one?

The canonical SMILES for 4-(4-bromophenyl)-2-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one is CCS(=O)(=O)c1ccc(-n2ncn(-c3ccc(Br)cc3)c2=O)nc1-c1nc2cc(OC(F)(F)C(F)(F)F)ccc2o1.

What is the InChIKey of 4-(4-bromophenyl)-2-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one?

The InChIKey is XIGLBSICYNVTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BrF5N5O5S/c1-2-41(37,38)18-9-10-19(35-22(36)34(12-31-35)14-5-3-13(25)4-6-14)33-20(18)21-32-16-11-15(7-8-17(16)39-21)40-24(29,30)23(26,27)28/h3-12H,2H2,1H3.

What are the key properties of 4-(4-bromophenyl)-2-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one?

4-(4-bromophenyl)-2-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one has a molecular weight of 660.38 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromophenyl)-2-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 156895340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).