5-[1-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole

C20H20ClN5O3S — CID 42955575

About 5-[1-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole

5-[1-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole (PubChem CID 42955575) has the molecular formula C20H20ClN5O3S and a molecular weight of 445.93 g/mol. Its IUPAC name is 5-[1-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[1-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole
• PubChem CID: 42955575
• Molecular Formula: C20H20ClN5O3S
• Molecular Weight: 445.93 g/mol
• Exact Mass: 445.10
• IUPAC Name: 5-[1-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole
• SMILES: COCCCn1c(SC(C)c2nc(-c3ccco3)no2)nnc1-c1ccccc1Cl
• InChI: InChI=1S/C20H20ClN5O3S/c1-13(19-22-17(25-29-19)16-9-5-12-28-16)30-20-24-23-18(26(20)10-6-11-27-2)14-7-3-4-8-15(14)21/h3-5,7-9,12-13H,6,10-11H2,1-2H3
• InChIKey: BYQDFGVKIHURBK-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 92.00 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.93
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole?

The IUPAC name of 5-[1-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole (CID 42955575) is 5-[1-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole.

What is the SMILES notation for 5-[1-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole?

The canonical SMILES for 5-[1-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole is COCCCn1c(SC(C)c2nc(-c3ccco3)no2)nnc1-c1ccccc1Cl.

What is the InChIKey of 5-[1-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole?

The InChIKey is BYQDFGVKIHURBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3S/c1-13(19-22-17(25-29-19)16-9-5-12-28-16)30-20-24-23-18(26(20)10-6-11-27-2)14-7-3-4-8-15(14)21/h3-5,7-9,12-13H,6,10-11H2,1-2H3.

What are the key properties of 5-[1-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole?

5-[1-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole has a molecular weight of 445.93 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 42955575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).