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

C22H20Cl3N5O2S — CID 126368618

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

(E)-3-(2-chlorophenyl)-N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide (PubChem CID 126368618) has the molecular formula C22H20Cl3N5O2S and a molecular weight of 524.86 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(2-chlorophenyl)-N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
• PubChem CID: 126368618
• Molecular Formula: C22H20Cl3N5O2S
• Molecular Weight: 524.86 g/mol
• Exact Mass: 523.04
• IUPAC Name: (E)-3-(2-chlorophenyl)-N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
• SMILES: CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1cccc(Cl)c1Cl
• InChI: InChI=1S/C22H20Cl3N5O2S/c1-2-30-18(12-26-19(31)11-10-14-6-3-4-7-15(14)23)28-29-22(30)33-13-20(32)27-17-9-5-8-16(24)21(17)25/h3-11H,2,12-13H2,1H3,(H,26,31)(H,27,32)/b11-10+
• InChIKey: JBXQYPXJYDFNFD-ZHACJKMWSA-N
• XLogP: 5.32
• 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	524.86
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-3-(2-chlorophenyl)-N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide (CID 126368618) is (E)-3-(2-chlorophenyl)-N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide.

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

The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide is CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1cccc(Cl)c1Cl.

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

The InChIKey is JBXQYPXJYDFNFD-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H20Cl3N5O2S/c1-2-30-18(12-26-19(31)11-10-14-6-3-4-7-15(14)23)28-29-22(30)33-13-20(32)27-17-9-5-8-16(24)21(17)25/h3-11H,2,12-13H2,1H3,(H,26,31)(H,27,32)/b11-10+.

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

(E)-3-(2-chlorophenyl)-N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide has a molecular weight of 524.86 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-chlorophenyl)-N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 126368618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).