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

C18H14BrN5O2S — CID 36750946

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

3-(3-bromophenyl)-5-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 36750946) has the molecular formula C18H14BrN5O2S and a molecular weight of 444.31 g/mol. Its IUPAC name is 3-(3-bromophenyl)-5-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-(3-bromophenyl)-5-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
• PubChem CID: 36750946
• Molecular Formula: C18H14BrN5O2S
• Molecular Weight: 444.31 g/mol
• Exact Mass: 443.01
• IUPAC Name: 3-(3-bromophenyl)-5-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
• SMILES: C=CCn1c(SCc2nc(-c3cccc(Br)c3)no2)nnc1-c1ccco1
• InChI: InChI=1S/C18H14BrN5O2S/c1-2-8-24-17(14-7-4-9-25-14)21-22-18(24)27-11-15-20-16(23-26-15)12-5-3-6-13(19)10-12/h2-7,9-10H,1,8,11H2
• InChIKey: WZWMQLREZZZFSK-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 82.77 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.31
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?

The IUPAC name of 3-(3-bromophenyl)-5-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 36750946) is 3-(3-bromophenyl)-5-[[5-(furan-2-yl)-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-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?

The canonical SMILES for 3-(3-bromophenyl)-5-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is C=CCn1c(SCc2nc(-c3cccc(Br)c3)no2)nnc1-c1ccco1.

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

The InChIKey is WZWMQLREZZZFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5O2S/c1-2-8-24-17(14-7-4-9-25-14)21-22-18(24)27-11-15-20-16(23-26-15)12-5-3-6-13(19)10-12/h2-7,9-10H,1,8,11H2.

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

3-(3-bromophenyl)-5-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 444.31 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromophenyl)-5-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 36750946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).