N-(2-chlorophenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H25ClN4O3S — CID 126369965

About N-(2-chlorophenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-chlorophenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 126369965) has the molecular formula C23H25ClN4O3S and a molecular weight of 473.00 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 126369965
• Molecular Formula: C23H25ClN4O3S
• Molecular Weight: 473.00 g/mol
• Exact Mass: 472.13
• IUPAC Name: N-(2-chlorophenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C23H25ClN4O3S/c1-4-12-28-21(14-31-19-11-10-16(3)13-20(19)30-5-2)26-27-23(28)32-15-22(29)25-18-9-7-6-8-17(18)24/h4,6-11,13H,1,5,12,14-15H2,2-3H3,(H,25,29)
• InChIKey: YTGXSDICJTURCW-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.00
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(2-chlorophenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 126369965) is N-(2-chlorophenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(2-chlorophenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1ccccc1Cl.

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

The InChIKey is YTGXSDICJTURCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3S/c1-4-12-28-21(14-31-19-11-10-16(3)13-20(19)30-5-2)26-27-23(28)32-15-22(29)25-18-9-7-6-8-17(18)24/h4,6-11,13H,1,5,12,14-15H2,2-3H3,(H,25,29).

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

N-(2-chlorophenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 473.00 g/mol, XLogP of 5.13, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 126369965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).