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

C24H26ClN5O2S — CID 3972026

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

2-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 3972026) has the molecular formula C24H26ClN5O2S and a molecular weight of 484.03 g/mol. Its IUPAC name is 2-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide
• PubChem CID: 3972026
• Molecular Formula: C24H26ClN5O2S
• Molecular Weight: 484.03 g/mol
• Exact Mass: 483.15
• IUPAC Name: 2-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide
• SMILES: C=CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1C
• InChI: InChI=1S/C24H26ClN5O2S/c1-5-10-30-21(13-22(31)26-19-8-6-15(2)16(3)12-19)28-29-24(30)33-14-23(32)27-20-9-7-18(25)11-17(20)4/h5-9,11-12H,1,10,13-14H2,2-4H3,(H,26,31)(H,27,32)
• InChIKey: XKHHGMPALTYXSI-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.03
LogP ≤ 5	4.95
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 2-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide?

The IUPAC name of 2-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide (CID 3972026) is 2-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide is C=CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1C.

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

The InChIKey is XKHHGMPALTYXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O2S/c1-5-10-30-21(13-22(31)26-19-8-6-15(2)16(3)12-19)28-29-24(30)33-14-23(32)27-20-9-7-18(25)11-17(20)4/h5-9,11-12H,1,10,13-14H2,2-4H3,(H,26,31)(H,27,32).

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

2-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 484.03 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 3972026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).