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

C19H16BrN5O2S2 — CID 60541148

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

3-(4-bromothiophen-2-yl)-5-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 60541148) has the molecular formula C19H16BrN5O2S2 and a molecular weight of 490.41 g/mol. Its IUPAC name is 3-(4-bromothiophen-2-yl)-5-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-(4-bromothiophen-2-yl)-5-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
• PubChem CID: 60541148
• Molecular Formula: C19H16BrN5O2S2
• Molecular Weight: 490.41 g/mol
• Exact Mass: 488.99
• IUPAC Name: 3-(4-bromothiophen-2-yl)-5-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
• SMILES: C=CCn1c(SCc2nc(-c3cc(Br)cs3)no2)nnc1-c1ccccc1OC
• InChI: InChI=1S/C19H16BrN5O2S2/c1-3-8-25-18(13-6-4-5-7-14(13)26-2)22-23-19(25)29-11-16-21-17(24-27-16)15-9-12(20)10-28-15/h3-7,9-10H,1,8,11H2,2H3
• InChIKey: OJJFRPIVNGJASO-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 78.86 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.41
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromothiophen-2-yl)-5-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?

The IUPAC name of 3-(4-bromothiophen-2-yl)-5-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 60541148) is 3-(4-bromothiophen-2-yl)-5-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

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

The canonical SMILES for 3-(4-bromothiophen-2-yl)-5-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is C=CCn1c(SCc2nc(-c3cc(Br)cs3)no2)nnc1-c1ccccc1OC.

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

The InChIKey is OJJFRPIVNGJASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5O2S2/c1-3-8-25-18(13-6-4-5-7-14(13)26-2)22-23-19(25)29-11-16-21-17(24-27-16)15-9-12(20)10-28-15/h3-7,9-10H,1,8,11H2,2H3.

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

3-(4-bromothiophen-2-yl)-5-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 490.41 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromothiophen-2-yl)-5-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 60541148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).