2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)acetamide

C16H12Cl2N6O3S — CID 18281145

About 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)acetamide

2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)acetamide (PubChem CID 18281145) has the molecular formula C16H12Cl2N6O3S and a molecular weight of 439.28 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)acetamide
• PubChem CID: 18281145
• Molecular Formula: C16H12Cl2N6O3S
• Molecular Weight: 439.28 g/mol
• Exact Mass: 438.01
• IUPAC Name: 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)acetamide
• SMILES: Nn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)nnc1-c1ccccc1Cl
• InChI: InChI=1S/C16H12Cl2N6O3S/c17-11-4-2-1-3-10(11)15-21-22-16(23(15)19)28-8-14(25)20-13-6-5-9(24(26)27)7-12(13)18/h1-7H,8,19H2,(H,20,25)
• InChIKey: RPFIMWPHRRCBIL-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 128.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.28
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)acetamide?

The IUPAC name of 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)acetamide (CID 18281145) is 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)acetamide is Nn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)nnc1-c1ccccc1Cl.

What is the InChIKey of 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)acetamide?

The InChIKey is RPFIMWPHRRCBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N6O3S/c17-11-4-2-1-3-10(11)15-21-22-16(23(15)19)28-8-14(25)20-13-6-5-9(24(26)27)7-12(13)18/h1-7H,8,19H2,(H,20,25).

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

2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)acetamide has a molecular weight of 439.28 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)acetamide is sourced from PubChem (CID 18281145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).