N-[[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-chlorobenzamide

C21H18BrClFN5O2S — CID 21379303

About N-[[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-chlorobenzamide

N-[[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-chlorobenzamide (PubChem CID 21379303) has the molecular formula C21H18BrClFN5O2S and a molecular weight of 538.83 g/mol. Its IUPAC name is N-[[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-chlorobenzamide.

Molecular Properties

• Compound Name: N-[[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-chlorobenzamide
• PubChem CID: 21379303
• Molecular Formula: C21H18BrClFN5O2S
• Molecular Weight: 538.83 g/mol
• Exact Mass: 537.00
• IUPAC Name: N-[[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-chlorobenzamide
• SMILES: C=CCn1c(CNC(=O)c2cccc(Cl)c2)nnc1SCC(=O)Nc1ccc(Br)cc1F
• InChI: InChI=1S/C21H18BrClFN5O2S/c1-2-8-29-18(11-25-20(31)13-4-3-5-15(23)9-13)27-28-21(29)32-12-19(30)26-17-7-6-14(22)10-16(17)24/h2-7,9-10H,1,8,11-12H2,(H,25,31)(H,26,30)
• InChIKey: GNJHIKVMIKJBPM-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.83
LogP ≤ 5	4.68
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 N-[[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-chlorobenzamide?

The IUPAC name of N-[[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-chlorobenzamide (CID 21379303) is N-[[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-chlorobenzamide.

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

The canonical SMILES for N-[[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-chlorobenzamide is C=CCn1c(CNC(=O)c2cccc(Cl)c2)nnc1SCC(=O)Nc1ccc(Br)cc1F.

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

The InChIKey is GNJHIKVMIKJBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClFN5O2S/c1-2-8-29-18(11-25-20(31)13-4-3-5-15(23)9-13)27-28-21(29)32-12-19(30)26-17-7-6-14(22)10-16(17)24/h2-7,9-10H,1,8,11-12H2,(H,25,31)(H,26,30).

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

N-[[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-chlorobenzamide has a molecular weight of 538.83 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-chlorobenzamide is sourced from PubChem (CID 21379303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).