2-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide

C21H22ClN5O2S — CID 126333447

About 2-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide

2-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide (PubChem CID 126333447) has the molecular formula C21H22ClN5O2S and a molecular weight of 443.96 g/mol. Its IUPAC name is 2-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
• PubChem CID: 126333447
• Molecular Formula: C21H22ClN5O2S
• Molecular Weight: 443.96 g/mol
• Exact Mass: 443.12
• IUPAC Name: 2-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
• SMILES: CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C
• InChI: InChI=1S/C21H22ClN5O2S/c1-3-27-18(12-19(28)23-16-7-5-4-6-8-16)25-26-21(27)30-13-20(29)24-17-10-9-15(22)11-14(17)2/h4-11H,3,12-13H2,1-2H3,(H,23,28)(H,24,29)
• InChIKey: JAADRSVPNCXGJZ-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.96
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide (CID 126333447) is 2-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide.

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

The canonical SMILES for 2-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide is CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C.

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

The InChIKey is JAADRSVPNCXGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2S/c1-3-27-18(12-19(28)23-16-7-5-4-6-8-16)25-26-21(27)30-13-20(29)24-17-10-9-15(22)11-14(17)2/h4-11H,3,12-13H2,1-2H3,(H,23,28)(H,24,29).

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

2-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide has a molecular weight of 443.96 g/mol, XLogP of 4.17, 8 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-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide is sourced from PubChem (CID 126333447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).