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

C22H20FN3OS — CID 112784432

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

1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 112784432) has the molecular formula C22H20FN3OS and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 112784432
• Molecular Formula: C22H20FN3OS
• Molecular Weight: 393.49 g/mol
• Exact Mass: 393.13
• IUPAC Name: 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: C=CCn1c(SCC(=O)c2ccc3c(c2)CCC3)nnc1-c1ccccc1F
• InChI: InChI=1S/C22H20FN3OS/c1-2-12-26-21(18-8-3-4-9-19(18)23)24-25-22(26)28-14-20(27)17-11-10-15-6-5-7-16(15)13-17/h2-4,8-11,13H,1,5-7,12,14H2
• InChIKey: QMAHGMQFORMKRV-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 47.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.49
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 112784432) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

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

The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is C=CCn1c(SCC(=O)c2ccc3c(c2)CCC3)nnc1-c1ccccc1F.

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

The InChIKey is QMAHGMQFORMKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3OS/c1-2-12-26-21(18-8-3-4-9-19(18)23)24-25-22(26)28-14-20(27)17-11-10-15-6-5-7-16(15)13-17/h2-4,8-11,13H,1,5-7,12,14H2.

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

1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 393.49 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 112784432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).