N-[1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

C24H24BrF2N5O2S — CID 2953009

About N-[1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

N-[1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (PubChem CID 2953009) has the molecular formula C24H24BrF2N5O2S and a molecular weight of 564.46 g/mol. Its IUPAC name is N-[1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

Molecular Properties

• Compound Name: N-[1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• PubChem CID: 2953009
• Molecular Formula: C24H24BrF2N5O2S
• Molecular Weight: 564.46 g/mol
• Exact Mass: 563.08
• IUPAC Name: N-[1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• SMILES: C=CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1C(NC(=O)c1ccccc1)C(C)C
• InChI: InChI=1S/C24H24BrF2N5O2S/c1-4-10-32-22(20(14(2)3)29-23(34)15-8-6-5-7-9-15)30-31-24(32)35-13-19(33)28-21-17(25)11-16(26)12-18(21)27/h4-9,11-12,14,20H,1,10,13H2,2-3H3,(H,28,33)(H,29,34)
• InChIKey: WHRYNVLHLWOXCQ-UHFFFAOYSA-N
• XLogP: 5.36
• 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	564.46
LogP ≤ 5	5.36
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-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The IUPAC name of N-[1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (CID 2953009) is N-[1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

What is the SMILES notation for N-[1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The canonical SMILES for N-[1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is C=CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1C(NC(=O)c1ccccc1)C(C)C.

What is the InChIKey of N-[1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The InChIKey is WHRYNVLHLWOXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrF2N5O2S/c1-4-10-32-22(20(14(2)3)29-23(34)15-8-6-5-7-9-15)30-31-24(32)35-13-19(33)28-21-17(25)11-16(26)12-18(21)27/h4-9,11-12,14,20H,1,10,13H2,2-3H3,(H,28,33)(H,29,34).

What are the key properties of N-[1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

N-[1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide has a molecular weight of 564.46 g/mol, XLogP of 5.36, 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-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 2953009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).