3-(2-chlorophenyl)-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide

C23H20Cl3N5O2S — CID 3929352

About 3-(2-chlorophenyl)-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide

3-(2-chlorophenyl)-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide (PubChem CID 3929352) has the molecular formula C23H20Cl3N5O2S and a molecular weight of 536.87 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
• PubChem CID: 3929352
• Molecular Formula: C23H20Cl3N5O2S
• Molecular Weight: 536.87 g/mol
• Exact Mass: 535.04
• IUPAC Name: 3-(2-chlorophenyl)-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
• SMILES: C=CCn1c(CNC(=O)C=Cc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C23H20Cl3N5O2S/c1-2-11-31-20(13-27-21(32)10-7-15-5-3-4-6-17(15)25)29-30-23(31)34-14-22(33)28-19-9-8-16(24)12-18(19)26/h2-10,12H,1,11,13-14H2,(H,27,32)(H,28,33)
• InChIKey: OLRCLCCDNFWLAN-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.87
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?

The IUPAC name of 3-(2-chlorophenyl)-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide (CID 3929352) is 3-(2-chlorophenyl)-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide.

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

The canonical SMILES for 3-(2-chlorophenyl)-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide is C=CCn1c(CNC(=O)C=Cc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl.

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

The InChIKey is OLRCLCCDNFWLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl3N5O2S/c1-2-11-31-20(13-27-21(32)10-7-15-5-3-4-6-17(15)25)29-30-23(31)34-14-22(33)28-19-9-8-16(24)12-18(19)26/h2-10,12H,1,11,13-14H2,(H,27,32)(H,28,33).

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

3-(2-chlorophenyl)-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide has a molecular weight of 536.87 g/mol, XLogP of 5.48, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 3929352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).