3-cyclopropyl-5-[1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole

C21H19N5OS — CID 78900452

About 3-cyclopropyl-5-[1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole

3-cyclopropyl-5-[1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole (PubChem CID 78900452) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is 3-cyclopropyl-5-[1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-cyclopropyl-5-[1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole
• PubChem CID: 78900452
• Molecular Formula: C21H19N5OS
• Molecular Weight: 389.48 g/mol
• Exact Mass: 389.13
• IUPAC Name: 3-cyclopropyl-5-[1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole
• SMILES: CC(Sc1nnc(-c2ccccc2)n1-c1ccccc1)c1nc(C2CC2)no1
• InChI: InChI=1S/C21H19N5OS/c1-14(20-22-18(25-27-20)15-12-13-15)28-21-24-23-19(16-8-4-2-5-9-16)26(21)17-10-6-3-7-11-17/h2-11,14-15H,12-13H2,1H3
• InChIKey: RCBTVKZPMAEUBF-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 69.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.48
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-cyclopropyl-5-[1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole (CID 78900452) is 3-cyclopropyl-5-[1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole.

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

The canonical SMILES for 3-cyclopropyl-5-[1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole is CC(Sc1nnc(-c2ccccc2)n1-c1ccccc1)c1nc(C2CC2)no1.

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

The InChIKey is RCBTVKZPMAEUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c1-14(20-22-18(25-27-20)15-12-13-15)28-21-24-23-19(16-8-4-2-5-9-16)26(21)17-10-6-3-7-11-17/h2-11,14-15H,12-13H2,1H3.

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

3-cyclopropyl-5-[1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole has a molecular weight of 389.48 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-5-[1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 78900452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).