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

C17H13Cl2N5O4S — CID 55324160

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

2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-nitrophenyl)acetamide (PubChem CID 55324160) has the molecular formula C17H13Cl2N5O4S and a molecular weight of 454.30 g/mol. Its IUPAC name is 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-nitrophenyl)acetamide
• PubChem CID: 55324160
• Molecular Formula: C17H13Cl2N5O4S
• Molecular Weight: 454.30 g/mol
• Exact Mass: 453.01
• IUPAC Name: 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-nitrophenyl)acetamide
• SMILES: COc1ccc(Cl)cc1-c1nc(SCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])n[nH]1
• InChI: InChI=1S/C17H13Cl2N5O4S/c1-28-14-5-3-9(18)6-11(14)16-21-17(23-22-16)29-8-15(25)20-12-4-2-10(19)7-13(12)24(26)27/h2-7H,8H2,1H3,(H,20,25)(H,21,22,23)
• InChIKey: INJYUEQQQVWHMN-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 123.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.30
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
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-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-nitrophenyl)acetamide?

The IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-nitrophenyl)acetamide (CID 55324160) is 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-nitrophenyl)acetamide is COc1ccc(Cl)cc1-c1nc(SCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])n[nH]1.

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

The InChIKey is INJYUEQQQVWHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N5O4S/c1-28-14-5-3-9(18)6-11(14)16-21-17(23-22-16)29-8-15(25)20-12-4-2-10(19)7-13(12)24(26)27/h2-7H,8H2,1H3,(H,20,25)(H,21,22,23).

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

2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-nitrophenyl)acetamide has a molecular weight of 454.30 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-nitrophenyl)acetamide is sourced from PubChem (CID 55324160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).