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

C19H18FN5O3S — CID 5041050

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

2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide (PubChem CID 5041050) has the molecular formula C19H18FN5O3S and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
• PubChem CID: 5041050
• Molecular Formula: C19H18FN5O3S
• Molecular Weight: 415.45 g/mol
• Exact Mass: 415.11
• IUPAC Name: 2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
• SMILES: CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1-c1ccccc1F
• InChI: InChI=1S/C19H18FN5O3S/c1-3-24-18(14-6-4-5-7-15(14)20)22-23-19(24)29-11-17(26)21-13-9-8-12(2)16(10-13)25(27)28/h4-10H,3,11H2,1-2H3,(H,21,26)
• InChIKey: AUFXEOSRGDZPAT-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.45
LogP ≤ 5	4.05
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-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide?

The IUPAC name of 2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide (CID 5041050) is 2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide is CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1-c1ccccc1F.

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

The InChIKey is AUFXEOSRGDZPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O3S/c1-3-24-18(14-6-4-5-7-15(14)20)22-23-19(24)29-11-17(26)21-13-9-8-12(2)16(10-13)25(27)28/h4-10H,3,11H2,1-2H3,(H,21,26).

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

2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide has a molecular weight of 415.45 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 5041050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).