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

C23H24ClN5O3S — CID 126366276

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

N-[[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (PubChem CID 126366276) has the molecular formula C23H24ClN5O3S and a molecular weight of 486.00 g/mol. Its IUPAC name is N-[[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
• PubChem CID: 126366276
• Molecular Formula: C23H24ClN5O3S
• Molecular Weight: 486.00 g/mol
• Exact Mass: 485.13
• IUPAC Name: N-[[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
• SMILES: C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C
• InChI: InChI=1S/C23H24ClN5O3S/c1-4-11-29-20(13-25-22(31)16-5-8-18(32-3)9-6-16)27-28-23(29)33-14-21(30)26-19-10-7-17(24)12-15(19)2/h4-10,12H,1,11,13-14H2,2-3H3,(H,25,31)(H,26,30)
• InChIKey: RXGYSGGHIVNRMG-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.00
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?

The IUPAC name of N-[[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (CID 126366276) is N-[[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.

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

The canonical SMILES for N-[[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C.

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

The InChIKey is RXGYSGGHIVNRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O3S/c1-4-11-29-20(13-25-22(31)16-5-8-18(32-3)9-6-16)27-28-23(29)33-14-21(30)26-19-10-7-17(24)12-15(19)2/h4-10,12H,1,11,13-14H2,2-3H3,(H,25,31)(H,26,30).

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

N-[[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide has a molecular weight of 486.00 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 126366276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).