ethyl (2E)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(phenylhydrazinylidene)acetate

C24H21N5O2S — CID 6375442

About ethyl (2E)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(phenylhydrazinylidene)acetate

ethyl (2E)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(phenylhydrazinylidene)acetate (PubChem CID 6375442) has the molecular formula C24H21N5O2S and a molecular weight of 443.53 g/mol. Its IUPAC name is ethyl (2E)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(phenylhydrazinylidene)acetate.

Molecular Properties

• Compound Name: ethyl (2E)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(phenylhydrazinylidene)acetate
• PubChem CID: 6375442
• Molecular Formula: C24H21N5O2S
• Molecular Weight: 443.53 g/mol
• Exact Mass: 443.14
• IUPAC Name: ethyl (2E)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(phenylhydrazinylidene)acetate
• SMILES: CCOC(=O)/C(=N\Nc1ccccc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1
• InChI: InChI=1S/C24H21N5O2S/c1-2-31-23(30)22(27-25-19-14-8-4-9-15-19)32-24-28-26-21(18-12-6-3-7-13-18)29(24)20-16-10-5-11-17-20/h3-17,25H,2H2,1H3/b27-22+
• InChIKey: PIRUPNNSVZWTTA-HPNDGRJYSA-N
• XLogP: 5.02
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.53
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(phenylhydrazinylidene)acetate?

The IUPAC name of ethyl (2E)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(phenylhydrazinylidene)acetate (CID 6375442) is ethyl (2E)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(phenylhydrazinylidene)acetate.

What is the SMILES notation for ethyl (2E)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(phenylhydrazinylidene)acetate?

The canonical SMILES for ethyl (2E)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(phenylhydrazinylidene)acetate is CCOC(=O)/C(=N\Nc1ccccc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1.

What is the InChIKey of ethyl (2E)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(phenylhydrazinylidene)acetate?

The InChIKey is PIRUPNNSVZWTTA-HPNDGRJYSA-N. The full InChI is InChI=1S/C24H21N5O2S/c1-2-31-23(30)22(27-25-19-14-8-4-9-15-19)32-24-28-26-21(18-12-6-3-7-13-18)29(24)20-16-10-5-11-17-20/h3-17,25H,2H2,1H3/b27-22+.

What are the key properties of ethyl (2E)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(phenylhydrazinylidene)acetate?

ethyl (2E)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(phenylhydrazinylidene)acetate has a molecular weight of 443.53 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(phenylhydrazinylidene)acetate is sourced from PubChem (CID 6375442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).