4-fluoro-N-[[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide

C22H21F2N5O2S — CID 3976393

About 4-fluoro-N-[[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide

4-fluoro-N-[[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 3976393) has the molecular formula C22H21F2N5O2S and a molecular weight of 457.51 g/mol. Its IUPAC name is 4-fluoro-N-[[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
• PubChem CID: 3976393
• Molecular Formula: C22H21F2N5O2S
• Molecular Weight: 457.51 g/mol
• Exact Mass: 457.14
• IUPAC Name: 4-fluoro-N-[[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
• SMILES: C=CCn1c(CNC(=O)c2ccc(F)cc2)nnc1SCC(=O)Nc1cc(F)ccc1C
• InChI: InChI=1S/C22H21F2N5O2S/c1-3-10-29-19(12-25-21(31)15-5-8-16(23)9-6-15)27-28-22(29)32-13-20(30)26-18-11-17(24)7-4-14(18)2/h3-9,11H,1,10,12-13H2,2H3,(H,25,31)(H,26,30)
• InChIKey: MXSGXOTWYCEMKG-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.51
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide?

The IUPAC name of 4-fluoro-N-[[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 3976393) is 4-fluoro-N-[[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide.

What is the SMILES notation for 4-fluoro-N-[[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide?

The canonical SMILES for 4-fluoro-N-[[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide is C=CCn1c(CNC(=O)c2ccc(F)cc2)nnc1SCC(=O)Nc1cc(F)ccc1C.

What is the InChIKey of 4-fluoro-N-[[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide?

The InChIKey is MXSGXOTWYCEMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O2S/c1-3-10-29-19(12-25-21(31)15-5-8-16(23)9-6-15)27-28-22(29)32-13-20(30)26-18-11-17(24)7-4-14(18)2/h3-9,11H,1,10,12-13H2,2H3,(H,25,31)(H,26,30).

What are the key properties of 4-fluoro-N-[[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide?

4-fluoro-N-[[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 457.51 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 3976393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).