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

C21H17BrCl3N5O2S — CID 126359932

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

N-[[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3,4-dichlorobenzamide (PubChem CID 126359932) has the molecular formula C21H17BrCl3N5O2S and a molecular weight of 589.73 g/mol. Its IUPAC name is N-[[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3,4-dichlorobenzamide.

Molecular Properties

• Compound Name: N-[[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3,4-dichlorobenzamide
• PubChem CID: 126359932
• Molecular Formula: C21H17BrCl3N5O2S
• Molecular Weight: 589.73 g/mol
• Exact Mass: 586.94
• IUPAC Name: N-[[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3,4-dichlorobenzamide
• SMILES: C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc(Br)c(Cl)c1
• InChI: InChI=1S/C21H17BrCl3N5O2S/c1-2-7-30-18(10-26-20(32)12-3-6-15(23)17(25)8-12)28-29-21(30)33-11-19(31)27-13-4-5-14(22)16(24)9-13/h2-6,8-9H,1,7,10-11H2,(H,26,32)(H,27,31)
• InChIKey: FRJCFQPXCYYEKZ-UHFFFAOYSA-N
• XLogP: 5.85
• 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	589.73
LogP ≤ 5	5.85
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-3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3,4-dichlorobenzamide?

The IUPAC name of N-[[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3,4-dichlorobenzamide (CID 126359932) is N-[[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3,4-dichlorobenzamide.

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

The canonical SMILES for N-[[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3,4-dichlorobenzamide is C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc(Br)c(Cl)c1.

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

The InChIKey is FRJCFQPXCYYEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrCl3N5O2S/c1-2-7-30-18(10-26-20(32)12-3-6-15(23)17(25)8-12)28-29-21(30)33-11-19(31)27-13-4-5-14(22)16(24)9-13/h2-6,8-9H,1,7,10-11H2,(H,26,32)(H,27,31).

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

N-[[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3,4-dichlorobenzamide has a molecular weight of 589.73 g/mol, XLogP of 5.85, 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-3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3,4-dichlorobenzamide is sourced from PubChem (CID 126359932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).