2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C17H16FN5O2S — CID 2086177

About 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 2086177) has the molecular formula C17H16FN5O2S and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• PubChem CID: 2086177
• Molecular Formula: C17H16FN5O2S
• Molecular Weight: 373.41 g/mol
• Exact Mass: 373.10
• IUPAC Name: 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccccc1F
• InChI: InChI=1S/C17H16FN5O2S/c1-3-8-23-16(12-6-4-5-7-13(12)18)20-21-17(23)26-10-15(24)19-14-9-11(2)25-22-14/h3-7,9H,1,8,10H2,2H3,(H,19,22,24)
• InChIKey: KILNGRMFBQTNQZ-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 85.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.41
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?

The IUPAC name of 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 2086177) is 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

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

The canonical SMILES for 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is C=CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccccc1F.

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

The InChIKey is KILNGRMFBQTNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O2S/c1-3-8-23-16(12-6-4-5-7-13(12)18)20-21-17(23)26-10-15(24)19-14-9-11(2)25-22-14/h3-7,9H,1,8,10H2,2H3,(H,19,22,24).

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

2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 373.41 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 2086177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).