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

C21H20Cl2N4O2S — CID 21378174

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

N-(2,3-dichlorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 21378174) has the molecular formula C21H20Cl2N4O2S and a molecular weight of 463.39 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dichlorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 21378174
• Molecular Formula: C21H20Cl2N4O2S
• Molecular Weight: 463.39 g/mol
• Exact Mass: 462.07
• IUPAC Name: N-(2,3-dichlorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1cccc(Cl)c1Cl
• InChI: InChI=1S/C21H20Cl2N4O2S/c1-3-11-27-18(12-29-17-10-5-4-7-14(17)2)25-26-21(27)30-13-19(28)24-16-9-6-8-15(22)20(16)23/h3-10H,1,11-13H2,2H3,(H,24,28)
• InChIKey: IDIFTTPALGVNQM-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.39
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
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-(2,3-dichlorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2,3-dichlorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 21378174) is N-(2,3-dichlorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(2,3-dichlorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1cccc(Cl)c1Cl.

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

The InChIKey is IDIFTTPALGVNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O2S/c1-3-11-27-18(12-29-17-10-5-4-7-14(17)2)25-26-21(27)30-13-19(28)24-16-9-6-8-15(22)20(16)23/h3-10H,1,11-13H2,2H3,(H,24,28).

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

N-(2,3-dichlorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 463.39 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dichlorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 21378174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).