5-[3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole

C20H20N6OS — CID 16625017

About 5-[3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole

5-[3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole (PubChem CID 16625017) has the molecular formula C20H20N6OS and a molecular weight of 392.49 g/mol. Its IUPAC name is 5-[3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole
• PubChem CID: 16625017
• Molecular Formula: C20H20N6OS
• Molecular Weight: 392.49 g/mol
• Exact Mass: 392.14
• IUPAC Name: 5-[3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole
• SMILES: Cc1ccc(-n2c(C)nnc2SCCCc2nc(-c3ccncc3)no2)cc1
• InChI: InChI=1S/C20H20N6OS/c1-14-5-7-17(8-6-14)26-15(2)23-24-20(26)28-13-3-4-18-22-19(25-27-18)16-9-11-21-12-10-16/h5-12H,3-4,13H2,1-2H3
• InChIKey: BRKZACHYWCUXTF-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 82.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.49
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole?

The IUPAC name of 5-[3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole (CID 16625017) is 5-[3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole.

What is the SMILES notation for 5-[3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole?

The canonical SMILES for 5-[3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole is Cc1ccc(-n2c(C)nnc2SCCCc2nc(-c3ccncc3)no2)cc1.

What is the InChIKey of 5-[3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole?

The InChIKey is BRKZACHYWCUXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6OS/c1-14-5-7-17(8-6-14)26-15(2)23-24-20(26)28-13-3-4-18-22-19(25-27-18)16-9-11-21-12-10-16/h5-12H,3-4,13H2,1-2H3.

What are the key properties of 5-[3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole?

5-[3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole has a molecular weight of 392.49 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole is sourced from PubChem (CID 16625017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).