(5Z)-5-[(3,4-difluorophenyl)methylidene]-3-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]-1,3-thiazolidine-2,4-dione

C18H12F5N5O3S — CID 177371163

About (5Z)-5-[(3,4-difluorophenyl)methylidene]-3-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[(3,4-difluorophenyl)methylidene]-3-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]-1,3-thiazolidine-2,4-dione (PubChem CID 177371163) has the molecular formula C18H12F5N5O3S and a molecular weight of 473.38 g/mol. Its IUPAC name is (5Z)-5-[(3,4-difluorophenyl)methylidene]-3-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[(3,4-difluorophenyl)methylidene]-3-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 177371163
• Molecular Formula: C18H12F5N5O3S
• Molecular Weight: 473.38 g/mol
• Exact Mass: 473.06
• IUPAC Name: (5Z)-5-[(3,4-difluorophenyl)methylidene]-3-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1CCn2c(nnc2C(F)(F)F)C1)N1C(=O)S/C(=C\c2ccc(F)c(F)c2)C1=O
• InChI: InChI=1S/C18H12F5N5O3S/c19-10-2-1-9(5-11(10)20)6-12-15(30)28(17(31)32-12)14(29)8-26-3-4-27-13(7-26)24-25-16(27)18(21,22)23/h1-2,5-6H,3-4,7-8H2/b12-6-
• InChIKey: CERGHQODYGKTHI-SDQBBNPISA-N
• XLogP: 2.65
• TPSA: 88.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.38
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3,4-difluorophenyl)methylidene]-3-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[(3,4-difluorophenyl)methylidene]-3-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]-1,3-thiazolidine-2,4-dione (CID 177371163) is (5Z)-5-[(3,4-difluorophenyl)methylidene]-3-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[(3,4-difluorophenyl)methylidene]-3-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[(3,4-difluorophenyl)methylidene]-3-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]-1,3-thiazolidine-2,4-dione is O=C(CN1CCn2c(nnc2C(F)(F)F)C1)N1C(=O)S/C(=C\c2ccc(F)c(F)c2)C1=O.

What is the InChIKey of (5Z)-5-[(3,4-difluorophenyl)methylidene]-3-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is CERGHQODYGKTHI-SDQBBNPISA-N. The full InChI is InChI=1S/C18H12F5N5O3S/c19-10-2-1-9(5-11(10)20)6-12-15(30)28(17(31)32-12)14(29)8-26-3-4-27-13(7-26)24-25-16(27)18(21,22)23/h1-2,5-6H,3-4,7-8H2/b12-6-.

What are the key properties of (5Z)-5-[(3,4-difluorophenyl)methylidene]-3-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[(3,4-difluorophenyl)methylidene]-3-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 473.38 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(3,4-difluorophenyl)methylidene]-3-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 177371163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).