2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide

C24H18Cl3N5OS — CID 6862547

About 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide

2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide (PubChem CID 6862547) has the molecular formula C24H18Cl3N5OS and a molecular weight of 530.87 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide
• PubChem CID: 6862547
• Molecular Formula: C24H18Cl3N5OS
• Molecular Weight: 530.87 g/mol
• Exact Mass: 529.03
• IUPAC Name: 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide
• SMILES: Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(Cl)c(Cl)c3)n2-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C24H18Cl3N5OS/c1-15-2-5-17(6-3-15)23-30-31-24(32(23)19-9-7-18(25)8-10-19)34-14-22(33)29-28-13-16-4-11-20(26)21(27)12-16/h2-13H,14H2,1H3,(H,29,33)/b28-13+
• InChIKey: BYZFSCAVFKQVEP-XODNFHPESA-N
• XLogP: 6.45
• TPSA: 72.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.87
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide (CID 6862547) is 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide is Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(Cl)c(Cl)c3)n2-c2ccc(Cl)cc2)cc1.

What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide?

The InChIKey is BYZFSCAVFKQVEP-XODNFHPESA-N. The full InChI is InChI=1S/C24H18Cl3N5OS/c1-15-2-5-17(6-3-15)23-30-31-24(32(23)19-9-7-18(25)8-10-19)34-14-22(33)29-28-13-16-4-11-20(26)21(27)12-16/h2-13H,14H2,1H3,(H,29,33)/b28-13+.

What are the key properties of 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide?

2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide has a molecular weight of 530.87 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide is sourced from PubChem (CID 6862547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).