N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide

C23H24ClN5O2S — CID 126348418

About N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide

N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide (PubChem CID 126348418) has the molecular formula C23H24ClN5O2S and a molecular weight of 470.00 g/mol. Its IUPAC name is N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide
• PubChem CID: 126348418
• Molecular Formula: C23H24ClN5O2S
• Molecular Weight: 470.00 g/mol
• Exact Mass: 469.13
• IUPAC Name: N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide
• SMILES: C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C
• InChI: InChI=1S/C23H24ClN5O2S/c1-4-11-29-20(13-25-22(31)17-8-5-15(2)6-9-17)27-28-23(29)32-14-21(30)26-19-12-18(24)10-7-16(19)3/h4-10,12H,1,11,13-14H2,2-3H3,(H,25,31)(H,26,30)
• InChIKey: BRFMYFHLLWLYCX-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.00
LogP ≤ 5	4.40
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-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide?

The IUPAC name of N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide (CID 126348418) is N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide.

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

The canonical SMILES for N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide is C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C.

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

The InChIKey is BRFMYFHLLWLYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O2S/c1-4-11-29-20(13-25-22(31)17-8-5-15(2)6-9-17)27-28-23(29)32-14-21(30)26-19-12-18(24)10-7-16(19)3/h4-10,12H,1,11,13-14H2,2-3H3,(H,25,31)(H,26,30).

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

N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide has a molecular weight of 470.00 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide is sourced from PubChem (CID 126348418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).