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

C21H21Cl2N5O3S — CID 16958612

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

2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide (PubChem CID 16958612) has the molecular formula C21H21Cl2N5O3S and a molecular weight of 494.40 g/mol. Its IUPAC name is 2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
• PubChem CID: 16958612
• Molecular Formula: C21H21Cl2N5O3S
• Molecular Weight: 494.40 g/mol
• Exact Mass: 493.07
• IUPAC Name: 2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2CC(C)C)cc1[N+](=O)[O-]
• InChI: InChI=1S/C21H21Cl2N5O3S/c1-12(2)10-27-20(16-7-5-14(22)8-17(16)23)25-26-21(27)32-11-19(29)24-15-6-4-13(3)18(9-15)28(30)31/h4-9,12H,10-11H2,1-3H3,(H,24,29)
• InChIKey: BOWVFJNRRUEBAM-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.40
LogP ≤ 5	5.86
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-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide?

The IUPAC name of 2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide (CID 16958612) is 2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide is Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2CC(C)C)cc1[N+](=O)[O-].

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

The InChIKey is BOWVFJNRRUEBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N5O3S/c1-12(2)10-27-20(16-7-5-14(22)8-17(16)23)25-26-21(27)32-11-19(29)24-15-6-4-13(3)18(9-15)28(30)31/h4-9,12H,10-11H2,1-3H3,(H,24,29).

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

2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide has a molecular weight of 494.40 g/mol, XLogP of 5.86, 8 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-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 16958612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).