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

C24H27N5O3S — CID 3532273

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

4-methoxy-N-[2-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 3532273) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is 4-methoxy-N-[2-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[2-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 3532273
• Molecular Formula: C24H27N5O3S
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.18
• IUPAC Name: 4-methoxy-N-[2-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C)c1
• InChI: InChI=1S/C24H27N5O3S/c1-4-14-29-21(12-13-25-23(31)18-8-10-20(32-3)11-9-18)27-28-24(29)33-16-22(30)26-19-7-5-6-17(2)15-19/h4-11,15H,1,12-14,16H2,2-3H3,(H,25,31)(H,26,30)
• InChIKey: SETHEXMKSONMME-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	3.48
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 4-methoxy-N-[2-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of 4-methoxy-N-[2-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 3532273) is 4-methoxy-N-[2-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.

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

The canonical SMILES for 4-methoxy-N-[2-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C)c1.

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

The InChIKey is SETHEXMKSONMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-4-14-29-21(12-13-25-23(31)18-8-10-20(32-3)11-9-18)27-28-24(29)33-16-22(30)26-19-7-5-6-17(2)15-19/h4-11,15H,1,12-14,16H2,2-3H3,(H,25,31)(H,26,30).

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

4-methoxy-N-[2-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 465.58 g/mol, XLogP of 3.48, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[2-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 3532273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).