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

C21H22N6OS — CID 42891884

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

5-[1-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole (PubChem CID 42891884) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is 5-[1-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[1-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole
• PubChem CID: 42891884
• Molecular Formula: C21H22N6OS
• Molecular Weight: 406.52 g/mol
• Exact Mass: 406.16
• IUPAC Name: 5-[1-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole
• SMILES: CCCc1noc(C(C)Sc2nnc(-c3cccnc3)n2-c2ccccc2C)n1
• InChI: InChI=1S/C21H22N6OS/c1-4-8-18-23-20(28-26-18)15(3)29-21-25-24-19(16-10-7-12-22-13-16)27(21)17-11-6-5-9-14(17)2/h5-7,9-13,15H,4,8H2,1-3H3
• InChIKey: NHHVDVDTWYZONI-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 82.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.52
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[1-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole (CID 42891884) is 5-[1-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole.

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

The canonical SMILES for 5-[1-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole is CCCc1noc(C(C)Sc2nnc(-c3cccnc3)n2-c2ccccc2C)n1.

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

The InChIKey is NHHVDVDTWYZONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS/c1-4-8-18-23-20(28-26-18)15(3)29-21-25-24-19(16-10-7-12-22-13-16)27(21)17-11-6-5-9-14(17)2/h5-7,9-13,15H,4,8H2,1-3H3.

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

5-[1-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole has a molecular weight of 406.52 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole is sourced from PubChem (CID 42891884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).