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

C17H14N6O5S — CID 3140448

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

2-[[4-methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (PubChem CID 3140448) has the molecular formula C17H14N6O5S and a molecular weight of 414.40 g/mol. Its IUPAC name is 2-[[4-methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
• PubChem CID: 3140448
• Molecular Formula: C17H14N6O5S
• Molecular Weight: 414.40 g/mol
• Exact Mass: 414.07
• IUPAC Name: 2-[[4-methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
• SMILES: Cn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nnc1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C17H14N6O5S/c1-21-16(11-6-8-12(9-7-11)22(25)26)19-20-17(21)29-10-15(24)18-13-4-2-3-5-14(13)23(27)28/h2-9H,10H2,1H3,(H,18,24)
• InChIKey: SACSFUHQTUFJIK-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 146.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.40
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 2-[[4-methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (CID 3140448) is 2-[[4-methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[4-methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is Cn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nnc1-c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is SACSFUHQTUFJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O5S/c1-21-16(11-6-8-12(9-7-11)22(25)26)19-20-17(21)29-10-15(24)18-13-4-2-3-5-14(13)23(27)28/h2-9H,10H2,1H3,(H,18,24).

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

2-[[4-methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide has a molecular weight of 414.40 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 3140448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).