3-(4-fluorophenyl)-5-(3-phenylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole

C20H18FN3S — CID 4893758

About 3-(4-fluorophenyl)-5-(3-phenylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole

3-(4-fluorophenyl)-5-(3-phenylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole (PubChem CID 4893758) has the molecular formula C20H18FN3S and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-(3-phenylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-5-(3-phenylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
• PubChem CID: 4893758
• Molecular Formula: C20H18FN3S
• Molecular Weight: 351.45 g/mol
• Exact Mass: 351.12
• IUPAC Name: 3-(4-fluorophenyl)-5-(3-phenylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
• SMILES: C=CCn1c(SCC=Cc2ccccc2)nnc1-c1ccc(F)cc1
• InChI: InChI=1S/C20H18FN3S/c1-2-14-24-19(17-10-12-18(21)13-11-17)22-23-20(24)25-15-6-9-16-7-4-3-5-8-16/h2-13H,1,14-15H2
• InChIKey: LNUZAROKESFSTL-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	351.45
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-(3-phenylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole?

The IUPAC name of 3-(4-fluorophenyl)-5-(3-phenylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole (CID 4893758) is 3-(4-fluorophenyl)-5-(3-phenylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole.

What is the SMILES notation for 3-(4-fluorophenyl)-5-(3-phenylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole?

The canonical SMILES for 3-(4-fluorophenyl)-5-(3-phenylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCC=Cc2ccccc2)nnc1-c1ccc(F)cc1.

What is the InChIKey of 3-(4-fluorophenyl)-5-(3-phenylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole?

The InChIKey is LNUZAROKESFSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3S/c1-2-14-24-19(17-10-12-18(21)13-11-17)22-23-20(24)25-15-6-9-16-7-4-3-5-8-16/h2-13H,1,14-15H2.

What are the key properties of 3-(4-fluorophenyl)-5-(3-phenylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole?

3-(4-fluorophenyl)-5-(3-phenylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 351.45 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-5-(3-phenylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 4893758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).