2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N'-[1-(3-nitrophenyl)ethenyl]acetohydrazide

C26H24N6O4S — CID 6996572

About 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N'-[1-(3-nitrophenyl)ethenyl]acetohydrazide

2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N'-[1-(3-nitrophenyl)ethenyl]acetohydrazide (PubChem CID 6996572) has the molecular formula C26H24N6O4S and a molecular weight of 516.58 g/mol. Its IUPAC name is 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N'-[1-(3-nitrophenyl)ethenyl]acetohydrazide.

Molecular Properties

• Compound Name: 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N'-[1-(3-nitrophenyl)ethenyl]acetohydrazide
• PubChem CID: 6996572
• Molecular Formula: C26H24N6O4S
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.16
• IUPAC Name: 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N'-[1-(3-nitrophenyl)ethenyl]acetohydrazide
• SMILES: C=C(NNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(OCC)cc1)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C26H24N6O4S/c1-3-36-23-14-12-21(13-15-23)31-25(19-8-5-4-6-9-19)29-30-26(31)37-17-24(33)28-27-18(2)20-10-7-11-22(16-20)32(34)35/h4-16,27H,2-3,17H2,1H3,(H,28,33)
• InChIKey: ZUXYFZHOPUZFFI-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 124.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N'-[1-(3-nitrophenyl)ethenyl]acetohydrazide?

The IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N'-[1-(3-nitrophenyl)ethenyl]acetohydrazide (CID 6996572) is 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N'-[1-(3-nitrophenyl)ethenyl]acetohydrazide.

What is the SMILES notation for 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N'-[1-(3-nitrophenyl)ethenyl]acetohydrazide?

The canonical SMILES for 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N'-[1-(3-nitrophenyl)ethenyl]acetohydrazide is C=C(NNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(OCC)cc1)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N'-[1-(3-nitrophenyl)ethenyl]acetohydrazide?

The InChIKey is ZUXYFZHOPUZFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O4S/c1-3-36-23-14-12-21(13-15-23)31-25(19-8-5-4-6-9-19)29-30-26(31)37-17-24(33)28-27-18(2)20-10-7-11-22(16-20)32(34)35/h4-16,27H,2-3,17H2,1H3,(H,28,33).

What are the key properties of 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N'-[1-(3-nitrophenyl)ethenyl]acetohydrazide?

2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N'-[1-(3-nitrophenyl)ethenyl]acetohydrazide has a molecular weight of 516.58 g/mol, XLogP of 4.62, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N'-[1-(3-nitrophenyl)ethenyl]acetohydrazide is sourced from PubChem (CID 6996572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).