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

C20H17ClN6OS — CID 67070852

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

5-(3-chlorophenyl)-3-[1-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole (PubChem CID 67070852) has the molecular formula C20H17ClN6OS and a molecular weight of 424.92 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-3-[1-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-(3-chlorophenyl)-3-[1-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole
• PubChem CID: 67070852
• Molecular Formula: C20H17ClN6OS
• Molecular Weight: 424.92 g/mol
• Exact Mass: 424.09
• IUPAC Name: 5-(3-chlorophenyl)-3-[1-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole
• SMILES: CC(Sc1nnc(-c2cccnc2)n1C1CC1)c1noc(-c2cccc(Cl)c2)n1
• InChI: InChI=1S/C20H17ClN6OS/c1-12(17-23-19(28-26-17)13-4-2-6-15(21)10-13)29-20-25-24-18(27(20)16-7-8-16)14-5-3-9-22-11-14/h2-6,9-12,16H,7-8H2,1H3
• InChIKey: UMFDBZZEMJYCGY-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 82.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.92
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-(3-chlorophenyl)-3-[1-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole (CID 67070852) is 5-(3-chlorophenyl)-3-[1-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole.

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

The canonical SMILES for 5-(3-chlorophenyl)-3-[1-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole is CC(Sc1nnc(-c2cccnc2)n1C1CC1)c1noc(-c2cccc(Cl)c2)n1.

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

The InChIKey is UMFDBZZEMJYCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6OS/c1-12(17-23-19(28-26-17)13-4-2-6-15(21)10-13)29-20-25-24-18(27(20)16-7-8-16)14-5-3-9-22-11-14/h2-6,9-12,16H,7-8H2,1H3.

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

5-(3-chlorophenyl)-3-[1-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole has a molecular weight of 424.92 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-chlorophenyl)-3-[1-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 67070852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).