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

C23H18ClN5O3S — CID 3168822

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

2-[[4-(3-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide (PubChem CID 3168822) has the molecular formula C23H18ClN5O3S and a molecular weight of 479.95 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(3-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
• PubChem CID: 3168822
• Molecular Formula: C23H18ClN5O3S
• Molecular Weight: 479.95 g/mol
• Exact Mass: 479.08
• IUPAC Name: 2-[[4-(3-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
• SMILES: Cc1cccc(-c2nnc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)n2-c2cccc(Cl)c2)c1
• InChI: InChI=1S/C23H18ClN5O3S/c1-15-5-2-6-16(11-15)22-26-27-23(28(22)19-9-3-7-17(24)12-19)33-14-21(30)25-18-8-4-10-20(13-18)29(31)32/h2-13H,14H2,1H3,(H,25,30)
• InChIKey: MQPXTODGZQFEPW-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.95
LogP ≤ 5	5.54
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-[[4-(3-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?

The IUPAC name of 2-[[4-(3-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide (CID 3168822) is 2-[[4-(3-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[4-(3-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide is Cc1cccc(-c2nnc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)n2-c2cccc(Cl)c2)c1.

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

The InChIKey is MQPXTODGZQFEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O3S/c1-15-5-2-6-16(11-15)22-26-27-23(28(22)19-9-3-7-17(24)12-19)33-14-21(30)25-18-8-4-10-20(13-18)29(31)32/h2-13H,14H2,1H3,(H,25,30).

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

2-[[4-(3-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide has a molecular weight of 479.95 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 3168822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).