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

C25H21Cl2N5O2S — CID 3786405

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

2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-methoxyphenyl)ethylideneamino]acetamide (PubChem CID 3786405) has the molecular formula C25H21Cl2N5O2S and a molecular weight of 526.45 g/mol. Its IUPAC name is 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-methoxyphenyl)ethylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-methoxyphenyl)ethylideneamino]acetamide
• PubChem CID: 3786405
• Molecular Formula: C25H21Cl2N5O2S
• Molecular Weight: 526.45 g/mol
• Exact Mass: 525.08
• IUPAC Name: 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-methoxyphenyl)ethylideneamino]acetamide
• SMILES: COc1cccc(C(C)=NNC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C25H21Cl2N5O2S/c1-16(18-4-3-5-22(14-18)34-2)28-29-23(33)15-35-25-31-30-24(17-6-8-19(26)9-7-17)32(25)21-12-10-20(27)11-13-21/h3-14H,15H2,1-2H3,(H,29,33)
• InChIKey: GXUGNQGNMCZPEK-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.45
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(3-methoxyphenyl)ethylideneamino]acetamide?

The IUPAC name of 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-methoxyphenyl)ethylideneamino]acetamide (CID 3786405) is 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-methoxyphenyl)ethylideneamino]acetamide.

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

The canonical SMILES for 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-methoxyphenyl)ethylideneamino]acetamide is COc1cccc(C(C)=NNC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)c1.

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

The InChIKey is GXUGNQGNMCZPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N5O2S/c1-16(18-4-3-5-22(14-18)34-2)28-29-23(33)15-35-25-31-30-24(17-6-8-19(26)9-7-17)32(25)21-12-10-20(27)11-13-21/h3-14H,15H2,1-2H3,(H,29,33).

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

2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-methoxyphenyl)ethylideneamino]acetamide has a molecular weight of 526.45 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-(3-methoxyphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 3786405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).