2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbut-3-en-2-ylideneamino)acetamide

C26H22N6O3S — CID 3768177

About 2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbut-3-en-2-ylideneamino)acetamide

2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbut-3-en-2-ylideneamino)acetamide (PubChem CID 3768177) has the molecular formula C26H22N6O3S and a molecular weight of 498.57 g/mol. Its IUPAC name is 2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbut-3-en-2-ylideneamino)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbut-3-en-2-ylideneamino)acetamide
• PubChem CID: 3768177
• Molecular Formula: C26H22N6O3S
• Molecular Weight: 498.57 g/mol
• Exact Mass: 498.15
• IUPAC Name: 2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbut-3-en-2-ylideneamino)acetamide
• SMILES: CC(C=Cc1ccccc1)=NNC(=O)CSc1nnc(-c2cccc([N+](=O)[O-])c2)n1-c1ccccc1
• InChI: InChI=1S/C26H22N6O3S/c1-19(15-16-20-9-4-2-5-10-20)27-28-24(33)18-36-26-30-29-25(31(26)22-12-6-3-7-13-22)21-11-8-14-23(17-21)32(34)35/h2-17H,18H2,1H3,(H,28,33)
• InChIKey: DESNOGRPZUKFEY-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 115.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.57
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbut-3-en-2-ylideneamino)acetamide?

The IUPAC name of 2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbut-3-en-2-ylideneamino)acetamide (CID 3768177) is 2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbut-3-en-2-ylideneamino)acetamide.

What is the SMILES notation for 2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbut-3-en-2-ylideneamino)acetamide?

The canonical SMILES for 2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbut-3-en-2-ylideneamino)acetamide is CC(C=Cc1ccccc1)=NNC(=O)CSc1nnc(-c2cccc([N+](=O)[O-])c2)n1-c1ccccc1.

What is the InChIKey of 2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbut-3-en-2-ylideneamino)acetamide?

The InChIKey is DESNOGRPZUKFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O3S/c1-19(15-16-20-9-4-2-5-10-20)27-28-24(33)18-36-26-30-29-25(31(26)22-12-6-3-7-13-22)21-11-8-14-23(17-21)32(34)35/h2-17H,18H2,1H3,(H,28,33).

What are the key properties of 2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbut-3-en-2-ylideneamino)acetamide?

2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbut-3-en-2-ylideneamino)acetamide has a molecular weight of 498.57 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbut-3-en-2-ylideneamino)acetamide is sourced from PubChem (CID 3768177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).