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

C25H22N6OS — CID 16583321

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

5-[3-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole (PubChem CID 16583321) has the molecular formula C25H22N6OS and a molecular weight of 454.56 g/mol. Its IUPAC name is 5-[3-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[3-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole
• PubChem CID: 16583321
• Molecular Formula: C25H22N6OS
• Molecular Weight: 454.56 g/mol
• Exact Mass: 454.16
• IUPAC Name: 5-[3-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole
• SMILES: Cc1ccc(-n2c(SCCCc3nc(-c4ccncc4)no3)nnc2-c2ccccc2)cc1
• InChI: InChI=1S/C25H22N6OS/c1-18-9-11-21(12-10-18)31-24(20-6-3-2-4-7-20)28-29-25(31)33-17-5-8-22-27-23(30-32-22)19-13-15-26-16-14-19/h2-4,6-7,9-16H,5,8,17H2,1H3
• InChIKey: QDUUAJSNLBNOJQ-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 82.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.56
LogP ≤ 5	5.41
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-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole?

The IUPAC name of 5-[3-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole (CID 16583321) is 5-[3-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole.

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

The canonical SMILES for 5-[3-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole is Cc1ccc(-n2c(SCCCc3nc(-c4ccncc4)no3)nnc2-c2ccccc2)cc1.

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

The InChIKey is QDUUAJSNLBNOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6OS/c1-18-9-11-21(12-10-18)31-24(20-6-3-2-4-7-20)28-29-25(31)33-17-5-8-22-27-23(30-32-22)19-13-15-26-16-14-19/h2-4,6-7,9-16H,5,8,17H2,1H3.

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

5-[3-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole has a molecular weight of 454.56 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole is sourced from PubChem (CID 16583321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).