2-[[5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide

C26H23Cl2N5O3S — CID 23767655

About 2-[[5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide

2-[[5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (PubChem CID 23767655) has the molecular formula C26H23Cl2N5O3S and a molecular weight of 556.48 g/mol. Its IUPAC name is 2-[[5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
• PubChem CID: 23767655
• Molecular Formula: C26H23Cl2N5O3S
• Molecular Weight: 556.48 g/mol
• Exact Mass: 555.09
• IUPAC Name: 2-[[5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
• SMILES: CCc1cccc(CC)c1-n1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nnc1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C26H23Cl2N5O3S/c1-3-16-8-7-9-17(4-2)24(16)32-25(19-13-12-18(27)14-20(19)28)30-31-26(32)37-15-23(34)29-21-10-5-6-11-22(21)33(35)36/h5-14H,3-4,15H2,1-2H3,(H,29,34)
• InChIKey: XAVIAFSSWMQCIU-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.48
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[[5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?

The IUPAC name of 2-[[5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (CID 23767655) is 2-[[5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.

What is the SMILES notation for 2-[[5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?

The canonical SMILES for 2-[[5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is CCc1cccc(CC)c1-n1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nnc1-c1ccc(Cl)cc1Cl.

What is the InChIKey of 2-[[5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?

The InChIKey is XAVIAFSSWMQCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N5O3S/c1-3-16-8-7-9-17(4-2)24(16)32-25(19-13-12-18(27)14-20(19)28)30-31-26(32)37-15-23(34)29-21-10-5-6-11-22(21)33(35)36/h5-14H,3-4,15H2,1-2H3,(H,29,34).

What are the key properties of 2-[[5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?

2-[[5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide has a molecular weight of 556.48 g/mol, XLogP of 7.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 23767655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).