3-(3-bromophenyl)-5-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

C20H15BrFN5OS — CID 112795677

About 3-(3-bromophenyl)-5-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

3-(3-bromophenyl)-5-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 112795677) has the molecular formula C20H15BrFN5OS and a molecular weight of 472.34 g/mol. Its IUPAC name is 3-(3-bromophenyl)-5-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-(3-bromophenyl)-5-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
• PubChem CID: 112795677
• Molecular Formula: C20H15BrFN5OS
• Molecular Weight: 472.34 g/mol
• Exact Mass: 471.02
• IUPAC Name: 3-(3-bromophenyl)-5-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
• SMILES: C=CCn1c(SCc2nc(-c3cccc(Br)c3)no2)nnc1-c1ccccc1F
• InChI: InChI=1S/C20H15BrFN5OS/c1-2-10-27-19(15-8-3-4-9-16(15)22)24-25-20(27)29-12-17-23-18(26-28-17)13-6-5-7-14(21)11-13/h2-9,11H,1,10,12H2
• InChIKey: MWLYQGCZEXZHFD-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 69.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.34
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
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 3-(3-bromophenyl)-5-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?

The IUPAC name of 3-(3-bromophenyl)-5-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 112795677) is 3-(3-bromophenyl)-5-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

What is the SMILES notation for 3-(3-bromophenyl)-5-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?

The canonical SMILES for 3-(3-bromophenyl)-5-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is C=CCn1c(SCc2nc(-c3cccc(Br)c3)no2)nnc1-c1ccccc1F.

What is the InChIKey of 3-(3-bromophenyl)-5-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?

The InChIKey is MWLYQGCZEXZHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrFN5OS/c1-2-10-27-19(15-8-3-4-9-16(15)22)24-25-20(27)29-12-17-23-18(26-28-17)13-6-5-7-14(21)11-13/h2-9,11H,1,10,12H2.

What are the key properties of 3-(3-bromophenyl)-5-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?

3-(3-bromophenyl)-5-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 472.34 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromophenyl)-5-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 112795677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).