2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-chlorophenyl)ethylideneamino]acetamide

C24H18Cl3N5OS — CID 3780413

About 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-chlorophenyl)ethylideneamino]acetamide

2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-chlorophenyl)ethylideneamino]acetamide (PubChem CID 3780413) has the molecular formula C24H18Cl3N5OS and a molecular weight of 530.87 g/mol. Its IUPAC name is 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-chlorophenyl)ethylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-chlorophenyl)ethylideneamino]acetamide
• PubChem CID: 3780413
• Molecular Formula: C24H18Cl3N5OS
• Molecular Weight: 530.87 g/mol
• Exact Mass: 529.03
• IUPAC Name: 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-chlorophenyl)ethylideneamino]acetamide
• SMILES: CC(=NNC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)c1ccccc1Cl
• InChI: InChI=1S/C24H18Cl3N5OS/c1-15(20-4-2-3-5-21(20)27)28-29-22(33)14-34-24-31-30-23(16-6-8-17(25)9-7-16)32(24)19-12-10-18(26)11-13-19/h2-13H,14H2,1H3,(H,29,33)
• InChIKey: VSQIYUUORCYLDJ-UHFFFAOYSA-N
• XLogP: 6.53
• 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	6.53
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-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-chlorophenyl)ethylideneamino]acetamide?

The IUPAC name of 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-chlorophenyl)ethylideneamino]acetamide (CID 3780413) is 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-chlorophenyl)ethylideneamino]acetamide.

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

The canonical SMILES for 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-chlorophenyl)ethylideneamino]acetamide is CC(=NNC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)c1ccccc1Cl.

What is the InChIKey of 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-chlorophenyl)ethylideneamino]acetamide?

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

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

2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-chlorophenyl)ethylideneamino]acetamide has a molecular weight of 530.87 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-chlorophenyl)ethylideneamino]acetamide is sourced from PubChem (CID 3780413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).