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

C20H18Cl2N4O2S — CID 17271108

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

2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide (PubChem CID 17271108) has the molecular formula C20H18Cl2N4O2S and a molecular weight of 449.36 g/mol. Its IUPAC name is 2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
• PubChem CID: 17271108
• Molecular Formula: C20H18Cl2N4O2S
• Molecular Weight: 449.36 g/mol
• Exact Mass: 448.05
• IUPAC Name: 2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1cc(Cl)ccc1OC
• InChI: InChI=1S/C20H18Cl2N4O2S/c1-3-10-26-19(16-11-14(22)6-9-17(16)28-2)24-25-20(26)29-12-18(27)23-15-7-4-13(21)5-8-15/h3-9,11H,1,10,12H2,2H3,(H,23,27)
• InChIKey: YAYNEPOCAFXDGL-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.36
LogP ≤ 5	5.18
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-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide (CID 17271108) is 2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide is C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1cc(Cl)ccc1OC.

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

The InChIKey is YAYNEPOCAFXDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O2S/c1-3-10-26-19(16-11-14(22)6-9-17(16)28-2)24-25-20(26)29-12-18(27)23-15-7-4-13(21)5-8-15/h3-9,11H,1,10,12H2,2H3,(H,23,27).

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

2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide has a molecular weight of 449.36 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 17271108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).