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

C23H24ClN5O2S — CID 126358812

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

N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide (PubChem CID 126358812) has the molecular formula C23H24ClN5O2S and a molecular weight of 470.00 g/mol. Its IUPAC name is N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
• PubChem CID: 126358812
• Molecular Formula: C23H24ClN5O2S
• Molecular Weight: 470.00 g/mol
• Exact Mass: 469.13
• IUPAC Name: N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
• SMILES: C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1
• InChI: InChI=1S/C23H24ClN5O2S/c1-4-11-29-20(13-25-22(31)18-8-6-5-7-15(18)2)27-28-23(29)32-14-21(30)26-17-10-9-16(3)19(24)12-17/h4-10,12H,1,11,13-14H2,2-3H3,(H,25,31)(H,26,30)
• InChIKey: ZCOHVGWPMMCLPS-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-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide?

The IUPAC name of N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide (CID 126358812) is N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide.

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

The canonical SMILES for N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide is C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1.

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

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

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

N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-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-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide is sourced from PubChem (CID 126358812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).