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

C23H23BrClN5O2S — CID 21379352

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

N-[1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-chlorobenzamide (PubChem CID 21379352) has the molecular formula C23H23BrClN5O2S and a molecular weight of 548.89 g/mol. Its IUPAC name is N-[1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-chlorobenzamide.

Molecular Properties

• Compound Name: N-[1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-chlorobenzamide
• PubChem CID: 21379352
• Molecular Formula: C23H23BrClN5O2S
• Molecular Weight: 548.89 g/mol
• Exact Mass: 547.04
• IUPAC Name: N-[1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-chlorobenzamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1C(C)NC(=O)c1cccc(Cl)c1
• InChI: InChI=1S/C23H23BrClN5O2S/c1-4-10-30-21(15(3)26-22(32)16-6-5-7-18(25)12-16)28-29-23(30)33-13-20(31)27-19-9-8-17(24)11-14(19)2/h4-9,11-12,15H,1,10,13H2,2-3H3,(H,26,32)(H,27,31)
• InChIKey: ZDOITLXDZCKVDX-UHFFFAOYSA-N
• XLogP: 5.41
• 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	5.41
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-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-chlorobenzamide?

The IUPAC name of N-[1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-chlorobenzamide (CID 21379352) is N-[1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-chlorobenzamide.

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

The canonical SMILES for N-[1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-chlorobenzamide is C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1C(C)NC(=O)c1cccc(Cl)c1.

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

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

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

N-[1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-chlorobenzamide has a molecular weight of 548.89 g/mol, XLogP of 5.41, 9 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-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-chlorobenzamide is sourced from PubChem (CID 21379352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).