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

C22H19N7O2S — CID 16583302

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

5-[3-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole (PubChem CID 16583302) has the molecular formula C22H19N7O2S and a molecular weight of 445.51 g/mol. Its IUPAC name is 5-[3-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[3-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole
• PubChem CID: 16583302
• Molecular Formula: C22H19N7O2S
• Molecular Weight: 445.51 g/mol
• Exact Mass: 445.13
• IUPAC Name: 5-[3-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole
• SMILES: c1cncc(-c2nnc(SCCCc3nc(-c4ccncc4)no3)n2Cc2ccco2)c1
• InChI: InChI=1S/C22H19N7O2S/c1-4-17(14-24-9-1)21-26-27-22(29(21)15-18-5-2-12-30-18)32-13-3-6-19-25-20(28-31-19)16-7-10-23-11-8-16/h1-2,4-5,7-12,14H,3,6,13,15H2
• InChIKey: XQYXMWWISQXEQX-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 108.55 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.51
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole?

The IUPAC name of 5-[3-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole (CID 16583302) is 5-[3-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-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-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole?

The canonical SMILES for 5-[3-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole is c1cncc(-c2nnc(SCCCc3nc(-c4ccncc4)no3)n2Cc2ccco2)c1.

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

The InChIKey is XQYXMWWISQXEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O2S/c1-4-17(14-24-9-1)21-26-27-22(29(21)15-18-5-2-12-30-18)32-13-3-6-19-25-20(28-31-19)16-7-10-23-11-8-16/h1-2,4-5,7-12,14H,3,6,13,15H2.

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

5-[3-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole has a molecular weight of 445.51 g/mol, XLogP of 4.15, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole is sourced from PubChem (CID 16583302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).