3-ethyl-5-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

C26H24N6OS — CID 46528724

About 3-ethyl-5-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

3-ethyl-5-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 46528724) has the molecular formula C26H24N6OS and a molecular weight of 468.59 g/mol. Its IUPAC name is 3-ethyl-5-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-ethyl-5-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
• PubChem CID: 46528724
• Molecular Formula: C26H24N6OS
• Molecular Weight: 468.59 g/mol
• Exact Mass: 468.17
• IUPAC Name: 3-ethyl-5-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
• SMILES: C=CCn1c(SCc2nc(CC)no2)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc12
• InChI: InChI=1S/C26H24N6OS/c1-4-14-32-25(29-30-26(32)34-16-24-28-23(5-2)31-33-24)20-15-22(18-12-10-17(3)11-13-18)27-21-9-7-6-8-19(20)21/h4,6-13,15H,1,5,14,16H2,2-3H3
• InChIKey: DXUAJGDHVFUUPS-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 82.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.59
LogP ≤ 5	5.89
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-ethyl-5-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?

The IUPAC name of 3-ethyl-5-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 46528724) is 3-ethyl-5-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

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

The canonical SMILES for 3-ethyl-5-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is C=CCn1c(SCc2nc(CC)no2)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc12.

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

The InChIKey is DXUAJGDHVFUUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6OS/c1-4-14-32-25(29-30-26(32)34-16-24-28-23(5-2)31-33-24)20-15-22(18-12-10-17(3)11-13-18)27-21-9-7-6-8-19(20)21/h4,6-13,15H,1,5,14,16H2,2-3H3.

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

3-ethyl-5-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 468.59 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-5-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 46528724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).