2-[[5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide

C23H24Cl2N4OS — CID 2433819

About 2-[[5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide

2-[[5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide (PubChem CID 2433819) has the molecular formula C23H24Cl2N4OS and a molecular weight of 475.45 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
• PubChem CID: 2433819
• Molecular Formula: C23H24Cl2N4OS
• Molecular Weight: 475.45 g/mol
• Exact Mass: 474.10
• IUPAC Name: 2-[[5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
• SMILES: C=CCNC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1cccc(Cl)c1Cl
• InChI: InChI=1S/C23H24Cl2N4OS/c1-5-13-26-19(30)14-31-22-28-27-21(15-9-11-16(12-10-15)23(2,3)4)29(22)18-8-6-7-17(24)20(18)25/h5-12H,1,13-14H2,2-4H3,(H,26,30)
• InChIKey: PCJOLMSSGLJMFB-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.45
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?

The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide (CID 2433819) is 2-[[5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide.

What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?

The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide is C=CCNC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1cccc(Cl)c1Cl.

What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?

The InChIKey is PCJOLMSSGLJMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N4OS/c1-5-13-26-19(30)14-31-22-28-27-21(15-9-11-16(12-10-15)23(2,3)4)29(22)18-8-6-7-17(24)20(18)25/h5-12H,1,13-14H2,2-4H3,(H,26,30).

What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?

2-[[5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide has a molecular weight of 475.45 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 2433819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).