N-(2,3-dichlorophenyl)-2-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide

C23H23Cl2N5O2S — CID 3942929

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

N-(2,3-dichlorophenyl)-2-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide (PubChem CID 3942929) has the molecular formula C23H23Cl2N5O2S and a molecular weight of 504.44 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-2-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dichlorophenyl)-2-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
• PubChem CID: 3942929
• Molecular Formula: C23H23Cl2N5O2S
• Molecular Weight: 504.44 g/mol
• Exact Mass: 503.09
• IUPAC Name: N-(2,3-dichlorophenyl)-2-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
• SMILES: C=CCn1c(CC(=O)Nc2cccc(Cl)c2Cl)nnc1SCC(=O)Nc1cccc(C)c1C
• InChI: InChI=1S/C23H23Cl2N5O2S/c1-4-11-30-19(12-20(31)27-18-10-6-8-16(24)22(18)25)28-29-23(30)33-13-21(32)26-17-9-5-7-14(2)15(17)3/h4-10H,1,11-13H2,2-3H3,(H,26,32)(H,27,31)
• InChIKey: GQCYWAMAJNOERT-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.44
LogP ≤ 5	5.30
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-(2,3-dichlorophenyl)-2-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide?

The IUPAC name of N-(2,3-dichlorophenyl)-2-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide (CID 3942929) is N-(2,3-dichlorophenyl)-2-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide.

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

The canonical SMILES for N-(2,3-dichlorophenyl)-2-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide is C=CCn1c(CC(=O)Nc2cccc(Cl)c2Cl)nnc1SCC(=O)Nc1cccc(C)c1C.

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

The InChIKey is GQCYWAMAJNOERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O2S/c1-4-11-30-19(12-20(31)27-18-10-6-8-16(24)22(18)25)28-29-23(30)33-13-21(32)26-17-9-5-7-14(2)15(17)3/h4-10H,1,11-13H2,2-3H3,(H,26,32)(H,27,31).

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

N-(2,3-dichlorophenyl)-2-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide has a molecular weight of 504.44 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dichlorophenyl)-2-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 3942929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).