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

C17H15ClN6O3S — CID 2617180

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

2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide (PubChem CID 2617180) has the molecular formula C17H15ClN6O3S and a molecular weight of 418.87 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide
• PubChem CID: 2617180
• Molecular Formula: C17H15ClN6O3S
• Molecular Weight: 418.87 g/mol
• Exact Mass: 418.06
• IUPAC Name: 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide
• SMILES: Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)n2N)cc1
• InChI: InChI=1S/C17H15ClN6O3S/c1-10-2-4-11(5-3-10)16-21-22-17(23(16)19)28-9-15(25)20-12-6-7-13(18)14(8-12)24(26)27/h2-8H,9,19H2,1H3,(H,20,25)
• InChIKey: ZGQYSFJNPLNKJL-UHFFFAOYSA-N
• XLogP: 3.26
• 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	418.87
LogP ≤ 5	3.26
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-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide?

The IUPAC name of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide (CID 2617180) is 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide is Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)n2N)cc1.

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

The InChIKey is ZGQYSFJNPLNKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O3S/c1-10-2-4-11(5-3-10)16-21-22-17(23(16)19)28-9-15(25)20-12-6-7-13(18)14(8-12)24(26)27/h2-8H,9,19H2,1H3,(H,20,25).

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

2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide has a molecular weight of 418.87 g/mol, XLogP of 3.26, 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-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide is sourced from PubChem (CID 2617180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).