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

C22H21Cl3N4O2S — CID 19213086

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

2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide (PubChem CID 19213086) has the molecular formula C22H21Cl3N4O2S and a molecular weight of 511.86 g/mol. Its IUPAC name is 2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
• PubChem CID: 19213086
• Molecular Formula: C22H21Cl3N4O2S
• Molecular Weight: 511.86 g/mol
• Exact Mass: 510.05
• IUPAC Name: 2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
• SMILES: C=CCn1c(COc2cc(C)c(Cl)c(C)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C22H21Cl3N4O2S/c1-4-7-29-19(11-31-16-8-13(2)21(25)14(3)9-16)27-28-22(29)32-12-20(30)26-18-6-5-15(23)10-17(18)24/h4-6,8-10H,1,7,11-12H2,2-3H3,(H,26,30)
• InChIKey: CTCPMJNUMQDTMM-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.86
LogP ≤ 5	6.35
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 2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide?

The IUPAC name of 2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide (CID 19213086) is 2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide.

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

The canonical SMILES for 2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide is C=CCn1c(COc2cc(C)c(Cl)c(C)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl.

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

The InChIKey is CTCPMJNUMQDTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl3N4O2S/c1-4-7-29-19(11-31-16-8-13(2)21(25)14(3)9-16)27-28-22(29)32-12-20(30)26-18-6-5-15(23)10-17(18)24/h4-6,8-10H,1,7,11-12H2,2-3H3,(H,26,30).

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

2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide has a molecular weight of 511.86 g/mol, XLogP of 6.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide is sourced from PubChem (CID 19213086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).