(3Z)-5-[1-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]-2-methylidenehexa-3,5-dienenitrile

C25H17F5N6O5S — CID 156895349

About (3Z)-5-[1-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]-2-methylidenehexa-3,5-dienenitrile

(3Z)-5-[1-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]-2-methylidenehexa-3,5-dienenitrile (PubChem CID 156895349) has the molecular formula C25H17F5N6O5S and a molecular weight of 608.51 g/mol. Its IUPAC name is (3Z)-5-[1-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]-2-methylidenehexa-3,5-dienenitrile.

Molecular Properties

• Compound Name: (3Z)-5-[1-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]-2-methylidenehexa-3,5-dienenitrile
• PubChem CID: 156895349
• Molecular Formula: C25H17F5N6O5S
• Molecular Weight: 608.51 g/mol
• Exact Mass: 608.09
• IUPAC Name: (3Z)-5-[1-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]-2-methylidenehexa-3,5-dienenitrile
• SMILES: C=C(C#N)/C=C\C(=C)n1cnn(-c2ccc(S(=O)(=O)CC)c(-c3nc4cc(OC(F)(F)C(F)(F)F)ccc4o3)n2)c1=O
• InChI: InChI=1S/C25H17F5N6O5S/c1-4-42(38,39)19-9-10-20(36-23(37)35(13-32-36)15(3)6-5-14(2)12-31)34-21(19)22-33-17-11-16(7-8-18(17)40-22)41-25(29,30)24(26,27)28/h5-11,13H,2-4H2,1H3/b6-5-
• InChIKey: ZXUFHXIDTUUKTJ-WAYWQWQTSA-N
• XLogP: 4.67
• TPSA: 145.90 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.51
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3Z)-5-[1-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]-2-methylidenehexa-3,5-dienenitrile (CID 156895349) is (3Z)-5-[1-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]-2-methylidenehexa-3,5-dienenitrile.

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

The canonical SMILES for (3Z)-5-[1-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]-2-methylidenehexa-3,5-dienenitrile is C=C(C#N)/C=C\C(=C)n1cnn(-c2ccc(S(=O)(=O)CC)c(-c3nc4cc(OC(F)(F)C(F)(F)F)ccc4o3)n2)c1=O.

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

The InChIKey is ZXUFHXIDTUUKTJ-WAYWQWQTSA-N. The full InChI is InChI=1S/C25H17F5N6O5S/c1-4-42(38,39)19-9-10-20(36-23(37)35(13-32-36)15(3)6-5-14(2)12-31)34-21(19)22-33-17-11-16(7-8-18(17)40-22)41-25(29,30)24(26,27)28/h5-11,13H,2-4H2,1H3/b6-5-.

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

(3Z)-5-[1-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]-2-methylidenehexa-3,5-dienenitrile has a molecular weight of 608.51 g/mol, XLogP of 4.67, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-5-[1-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]-2-methylidenehexa-3,5-dienenitrile is sourced from PubChem (CID 156895349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).