N-(4-chlorophenyl)-2-[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]acetamide

C20H18Cl3N5O2S — CID 4552929

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

N-(4-chlorophenyl)-2-[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]acetamide (PubChem CID 4552929) has the molecular formula C20H18Cl3N5O2S and a molecular weight of 498.82 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]acetamide
• PubChem CID: 4552929
• Molecular Formula: C20H18Cl3N5O2S
• Molecular Weight: 498.82 g/mol
• Exact Mass: 497.02
• IUPAC Name: N-(4-chlorophenyl)-2-[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]acetamide
• SMILES: CCn1c(CC(=O)Nc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C20H18Cl3N5O2S/c1-2-28-17(10-18(29)24-14-6-3-12(21)4-7-14)26-27-20(28)31-11-19(30)25-16-8-5-13(22)9-15(16)23/h3-9H,2,10-11H2,1H3,(H,24,29)(H,25,30)
• InChIKey: GDIRXEVXWQOCTI-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.82
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(4-chlorophenyl)-2-[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]acetamide (CID 4552929) is N-(4-chlorophenyl)-2-[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]acetamide.

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

The canonical SMILES for N-(4-chlorophenyl)-2-[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]acetamide is CCn1c(CC(=O)Nc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl.

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

The InChIKey is GDIRXEVXWQOCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl3N5O2S/c1-2-28-17(10-18(29)24-14-6-3-12(21)4-7-14)26-27-20(28)31-11-19(30)25-16-8-5-13(22)9-15(16)23/h3-9H,2,10-11H2,1H3,(H,24,29)(H,25,30).

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

N-(4-chlorophenyl)-2-[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]acetamide has a molecular weight of 498.82 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 4552929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).