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

C19H17N5O2S2 — CID 8888414

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

5-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole (PubChem CID 8888414) has the molecular formula C19H17N5O2S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 5-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole
• PubChem CID: 8888414
• Molecular Formula: C19H17N5O2S2
• Molecular Weight: 411.51 g/mol
• Exact Mass: 411.08
• IUPAC Name: 5-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole
• SMILES: C=CCn1c(SCc2nc(-c3ccsc3)no2)nnc1-c1ccccc1OC
• InChI: InChI=1S/C19H17N5O2S2/c1-3-9-24-18(14-6-4-5-7-15(14)25-2)21-22-19(24)28-12-16-20-17(23-26-16)13-8-10-27-11-13/h3-8,10-11H,1,9,12H2,2H3
• InChIKey: QLRBSGHQRHUXKI-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 78.86 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.51
LogP ≤ 5	4.54
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 5-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole?

The IUPAC name of 5-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole (CID 8888414) is 5-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole.

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

The canonical SMILES for 5-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole is C=CCn1c(SCc2nc(-c3ccsc3)no2)nnc1-c1ccccc1OC.

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

The InChIKey is QLRBSGHQRHUXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S2/c1-3-9-24-18(14-6-4-5-7-15(14)25-2)21-22-19(24)28-12-16-20-17(23-26-16)13-8-10-27-11-13/h3-8,10-11H,1,9,12H2,2H3.

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

5-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole has a molecular weight of 411.51 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 8888414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).