N-[[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzamide

C23H23BrClN5O2S — CID 126364225

About N-[[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzamide

N-[[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzamide (PubChem CID 126364225) has the molecular formula C23H23BrClN5O2S and a molecular weight of 548.89 g/mol. Its IUPAC name is N-[[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzamide.

Molecular Properties

• Compound Name: N-[[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzamide
• PubChem CID: 126364225
• Molecular Formula: C23H23BrClN5O2S
• Molecular Weight: 548.89 g/mol
• Exact Mass: 547.04
• IUPAC Name: N-[[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzamide
• SMILES: C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1c(C)cc(Br)cc1C
• InChI: InChI=1S/C23H23BrClN5O2S/c1-4-9-30-19(12-26-22(32)16-5-7-18(25)8-6-16)28-29-23(30)33-13-20(31)27-21-14(2)10-17(24)11-15(21)3/h4-8,10-11H,1,9,12-13H2,2-3H3,(H,26,32)(H,27,31)
• InChIKey: NDKZZRQXXZWSSX-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.89
LogP ≤ 5	5.16
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-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzamide?

The IUPAC name of N-[[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzamide (CID 126364225) is N-[[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzamide.

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

The canonical SMILES for N-[[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzamide is C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1c(C)cc(Br)cc1C.

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

The InChIKey is NDKZZRQXXZWSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrClN5O2S/c1-4-9-30-19(12-26-22(32)16-5-7-18(25)8-6-16)28-29-23(30)33-13-20(31)27-21-14(2)10-17(24)11-15(21)3/h4-8,10-11H,1,9,12-13H2,2-3H3,(H,26,32)(H,27,31).

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

N-[[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzamide has a molecular weight of 548.89 g/mol, XLogP of 5.16, 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-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzamide is sourced from PubChem (CID 126364225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).