N-(2-ethylphenyl)-2-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide

C26H31N5O2S — CID 3923698

About N-(2-ethylphenyl)-2-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide

N-(2-ethylphenyl)-2-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide (PubChem CID 3923698) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-ethylphenyl)-2-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
• PubChem CID: 3923698
• Molecular Formula: C26H31N5O2S
• Molecular Weight: 477.63 g/mol
• Exact Mass: 477.22
• IUPAC Name: N-(2-ethylphenyl)-2-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
• SMILES: C=CCn1c(CC(=O)Nc2ccccc2CC)nnc1SCC(=O)Nc1ccccc1C(C)C
• InChI: InChI=1S/C26H31N5O2S/c1-5-15-31-23(16-24(32)27-21-13-9-7-11-19(21)6-2)29-30-26(31)34-17-25(33)28-22-14-10-8-12-20(22)18(3)4/h5,7-14,18H,1,6,15-17H2,2-4H3,(H,27,32)(H,28,33)
• InChIKey: MYDYWYAOOZDIOF-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.63
LogP ≤ 5	5.06
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-ethylphenyl)-2-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide?

The IUPAC name of N-(2-ethylphenyl)-2-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide (CID 3923698) is N-(2-ethylphenyl)-2-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide.

What is the SMILES notation for N-(2-ethylphenyl)-2-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide?

The canonical SMILES for N-(2-ethylphenyl)-2-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide is C=CCn1c(CC(=O)Nc2ccccc2CC)nnc1SCC(=O)Nc1ccccc1C(C)C.

What is the InChIKey of N-(2-ethylphenyl)-2-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide?

The InChIKey is MYDYWYAOOZDIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-5-15-31-23(16-24(32)27-21-13-9-7-11-19(21)6-2)29-30-26(31)34-17-25(33)28-22-14-10-8-12-20(22)18(3)4/h5,7-14,18H,1,6,15-17H2,2-4H3,(H,27,32)(H,28,33).

What are the key properties of N-(2-ethylphenyl)-2-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide?

N-(2-ethylphenyl)-2-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide has a molecular weight of 477.63 g/mol, XLogP of 5.06, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethylphenyl)-2-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 3923698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).