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

C22H14F4N6O6S2 — CID 156895325

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

2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-4-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-one (PubChem CID 156895325) has the molecular formula C22H14F4N6O6S2 and a molecular weight of 598.52 g/mol. Its IUPAC name is 2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-4-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-4-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-one
• PubChem CID: 156895325
• Molecular Formula: C22H14F4N6O6S2
• Molecular Weight: 598.52 g/mol
• Exact Mass: 598.04
• IUPAC Name: 2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-4-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-one
• SMILES: CCS(=O)(=O)c1ccc(-n2ncn(-c3ccc(F)cn3)c2=O)nc1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1
• InChI: InChI=1S/C22H14F4N6O6S2/c1-2-39(34,35)16-6-8-18(32-21(33)31(11-28-32)17-7-3-12(23)10-27-17)30-19(16)20-29-14-9-13(4-5-15(14)38-20)40(36,37)22(24,25)26/h3-11H,2H2,1H3
• InChIKey: TYDWUVQTVVPLLV-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 159.91 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.52
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-4-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-one (CID 156895325) is 2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-4-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-one.

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

The canonical SMILES for 2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-4-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-one is CCS(=O)(=O)c1ccc(-n2ncn(-c3ccc(F)cn3)c2=O)nc1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1.

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

The InChIKey is TYDWUVQTVVPLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F4N6O6S2/c1-2-39(34,35)16-6-8-18(32-21(33)31(11-28-32)17-7-3-12(23)10-27-17)30-19(16)20-29-14-9-13(4-5-15(14)38-20)40(36,37)22(24,25)26/h3-11H,2H2,1H3.

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

2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-4-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-one has a molecular weight of 598.52 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-4-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 156895325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).