1-(4-fluorophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C17H14FN3OS2 — CID 1192946

About 1-(4-fluorophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(4-fluorophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 1192946) has the molecular formula C17H14FN3OS2 and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• PubChem CID: 1192946
• Molecular Formula: C17H14FN3OS2
• Molecular Weight: 359.45 g/mol
• Exact Mass: 359.06
• IUPAC Name: 1-(4-fluorophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• SMILES: C=CCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1cccs1
• InChI: InChI=1S/C17H14FN3OS2/c1-2-9-21-16(15-4-3-10-23-15)19-20-17(21)24-11-14(22)12-5-7-13(18)8-6-12/h2-8,10H,1,9,11H2
• InChIKey: BBPSJWADADAISZ-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 47.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.45
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(4-fluorophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 1192946) is 1-(4-fluorophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

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

The canonical SMILES for 1-(4-fluorophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is C=CCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1cccs1.

What is the InChIKey of 1-(4-fluorophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The InChIKey is BBPSJWADADAISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3OS2/c1-2-9-21-16(15-4-3-10-23-15)19-20-17(21)24-11-14(22)12-5-7-13(18)8-6-12/h2-8,10H,1,9,11H2.

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

1-(4-fluorophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 359.45 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 1192946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).