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

C24H24BrClFN5O2S — CID 21379140

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

N-[1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide (PubChem CID 21379140) has the molecular formula C24H24BrClFN5O2S and a molecular weight of 580.91 g/mol. Its IUPAC name is N-[1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide.

Molecular Properties

• Compound Name: N-[1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide
• PubChem CID: 21379140
• Molecular Formula: C24H24BrClFN5O2S
• Molecular Weight: 580.91 g/mol
• Exact Mass: 579.05
• IUPAC Name: N-[1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1C(NC(=O)c1ccccc1Cl)C(C)C
• InChI: InChI=1S/C24H24BrClFN5O2S/c1-4-11-32-22(21(14(2)3)29-23(34)16-7-5-6-8-17(16)26)30-31-24(32)35-13-20(33)28-19-10-9-15(25)12-18(19)27/h4-10,12,14,21H,1,11,13H2,2-3H3,(H,28,33)(H,29,34)
• InChIKey: BDXZOULIFSHDBJ-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.91
LogP ≤ 5	5.88
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-[1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide?

The IUPAC name of N-[1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide (CID 21379140) is N-[1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide.

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

The canonical SMILES for N-[1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide is C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1C(NC(=O)c1ccccc1Cl)C(C)C.

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

The InChIKey is BDXZOULIFSHDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrClFN5O2S/c1-4-11-32-22(21(14(2)3)29-23(34)16-7-5-6-8-17(16)26)30-31-24(32)35-13-20(33)28-19-10-9-15(25)12-18(19)27/h4-10,12,14,21H,1,11,13H2,2-3H3,(H,28,33)(H,29,34).

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

N-[1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide has a molecular weight of 580.91 g/mol, XLogP of 5.88, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide is sourced from PubChem (CID 21379140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).