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

C27H25Cl2N5O3S — CID 23909519

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

2-[[5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide (PubChem CID 23909519) has the molecular formula C27H25Cl2N5O3S and a molecular weight of 570.50 g/mol. Its IUPAC name is 2-[[5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide
• PubChem CID: 23909519
• Molecular Formula: C27H25Cl2N5O3S
• Molecular Weight: 570.50 g/mol
• Exact Mass: 569.11
• IUPAC Name: 2-[[5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide
• SMILES: CCc1cccc(CC)c1-n1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2C)nnc1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H25Cl2N5O3S/c1-4-17-8-6-9-18(5-2)25(17)33-26(20-13-12-19(28)14-21(20)29)31-32-27(33)38-15-24(35)30-22-10-7-11-23(16(22)3)34(36)37/h6-14H,4-5,15H2,1-3H3,(H,30,35)
• InChIKey: CLEICPMWYHRTBI-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.50
LogP ≤ 5	7.31
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-methyl-3-nitrophenyl)acetamide?

The IUPAC name of 2-[[5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide (CID 23909519) is 2-[[5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-3-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-methyl-3-nitrophenyl)acetamide?

The canonical SMILES for 2-[[5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide is CCc1cccc(CC)c1-n1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2C)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-methyl-3-nitrophenyl)acetamide?

The InChIKey is CLEICPMWYHRTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N5O3S/c1-4-17-8-6-9-18(5-2)25(17)33-26(20-13-12-19(28)14-21(20)29)31-32-27(33)38-15-24(35)30-22-10-7-11-23(16(22)3)34(36)37/h6-14H,4-5,15H2,1-3H3,(H,30,35).

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

2-[[5-(2,4-dichlorophenyl)-4-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide has a molecular weight of 570.50 g/mol, XLogP of 7.31, 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-methyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 23909519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).