2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide

C23H24Cl2N4O3S — CID 17302692

About 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide

2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (PubChem CID 17302692) has the molecular formula C23H24Cl2N4O3S and a molecular weight of 507.44 g/mol. Its IUPAC name is 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
• PubChem CID: 17302692
• Molecular Formula: C23H24Cl2N4O3S
• Molecular Weight: 507.44 g/mol
• Exact Mass: 506.09
• IUPAC Name: 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
• SMILES: C=CCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(OC)c1
• InChI: InChI=1S/C23H24Cl2N4O3S/c1-3-11-29-21(8-5-12-32-20-10-9-16(24)13-19(20)25)27-28-23(29)33-15-22(30)26-17-6-4-7-18(14-17)31-2/h3-4,6-7,9-10,13-14H,1,5,8,11-12,15H2,2H3,(H,26,30)
• InChIKey: PMBNINKDCJMSSC-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.44
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?

The IUPAC name of 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (CID 17302692) is 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is C=CCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(OC)c1.

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

The InChIKey is PMBNINKDCJMSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N4O3S/c1-3-11-29-21(8-5-12-32-20-10-9-16(24)13-19(20)25)27-28-23(29)33-15-22(30)26-17-6-4-7-18(14-17)31-2/h3-4,6-7,9-10,13-14H,1,5,8,11-12,15H2,2H3,(H,26,30).

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

2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 507.44 g/mol, XLogP of 5.52, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 17302692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).