5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole

C21H19N5O2S — CID 9262379

About 5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole

5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 9262379) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
• PubChem CID: 9262379
• Molecular Formula: C21H19N5O2S
• Molecular Weight: 405.48 g/mol
• Exact Mass: 405.13
• IUPAC Name: 5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
• SMILES: COc1cccc(-c2noc(CSc3nc(C4CC4)n(-c4ccccc4)n3)n2)c1
• InChI: InChI=1S/C21H19N5O2S/c1-27-17-9-5-6-15(12-17)19-22-18(28-25-19)13-29-21-23-20(14-10-11-14)26(24-21)16-7-3-2-4-8-16/h2-9,12,14H,10-11,13H2,1H3
• InChIKey: XYPNFBCWMMQJIU-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 78.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.48
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole?

The IUPAC name of 5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole (CID 9262379) is 5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole.

What is the SMILES notation for 5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole?

The canonical SMILES for 5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole is COc1cccc(-c2noc(CSc3nc(C4CC4)n(-c4ccccc4)n3)n2)c1.

What is the InChIKey of 5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole?

The InChIKey is XYPNFBCWMMQJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-27-17-9-5-6-15(12-17)19-22-18(28-25-19)13-29-21-23-20(14-10-11-14)26(24-21)16-7-3-2-4-8-16/h2-9,12,14H,10-11,13H2,1H3.

What are the key properties of 5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole?

5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 405.48 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 9262379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).