3-[5-[[7-butyl-4-[(2R,6S)-2,6-dimethyloxan-4-yl]-5-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one

C31H34N6O4 — CID 136642717

About 3-[5-[[7-butyl-4-[(2R,6S)-2,6-dimethyloxan-4-yl]-5-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one

3-[5-[[7-butyl-4-[(2R,6S)-2,6-dimethyloxan-4-yl]-5-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136642717) has the molecular formula C31H34N6O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is 3-[5-[[7-butyl-4-[(2R,6S)-2,6-dimethyloxan-4-yl]-5-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[5-[[7-butyl-4-[(2R,6S)-2,6-dimethyloxan-4-yl]-5-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 136642717
• Molecular Formula: C31H34N6O4
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.26
• IUPAC Name: 3-[5-[[7-butyl-4-[(2R,6S)-2,6-dimethyloxan-4-yl]-5-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CCCCc1c(Cc2ccc(-c3ccccc3)c(-c3noc(=O)[nH]3)c2)c(=O)n(C2C[C@@H](C)O[C@@H](C)C2)c2ncnn12
• InChI: InChI=1S/C31H34N6O4/c1-4-5-11-27-26(29(38)36(30-32-18-33-37(27)30)23-14-19(2)40-20(3)15-23)17-21-12-13-24(22-9-7-6-8-10-22)25(16-21)28-34-31(39)41-35-28/h6-10,12-13,16,18-20,23H,4-5,11,14-15,17H2,1-3H3,(H,34,35,39)/t19-,20+,23?
• InChIKey: HRAWFBCEAAJWJF-DETIRCLXSA-N
• XLogP: 4.96
• TPSA: 120.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[7-butyl-4-[(2R,6S)-2,6-dimethyloxan-4-yl]-5-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[5-[[7-butyl-4-[(2R,6S)-2,6-dimethyloxan-4-yl]-5-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one (CID 136642717) is 3-[5-[[7-butyl-4-[(2R,6S)-2,6-dimethyloxan-4-yl]-5-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[5-[[7-butyl-4-[(2R,6S)-2,6-dimethyloxan-4-yl]-5-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[5-[[7-butyl-4-[(2R,6S)-2,6-dimethyloxan-4-yl]-5-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one is CCCCc1c(Cc2ccc(-c3ccccc3)c(-c3noc(=O)[nH]3)c2)c(=O)n(C2C[C@@H](C)O[C@@H](C)C2)c2ncnn12.

What is the InChIKey of 3-[5-[[7-butyl-4-[(2R,6S)-2,6-dimethyloxan-4-yl]-5-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is HRAWFBCEAAJWJF-DETIRCLXSA-N. The full InChI is InChI=1S/C31H34N6O4/c1-4-5-11-27-26(29(38)36(30-32-18-33-37(27)30)23-14-19(2)40-20(3)15-23)17-21-12-13-24(22-9-7-6-8-10-22)25(16-21)28-34-31(39)41-35-28/h6-10,12-13,16,18-20,23H,4-5,11,14-15,17H2,1-3H3,(H,34,35,39)/t19-,20+,23?.

What are the key properties of 3-[5-[[7-butyl-4-[(2R,6S)-2,6-dimethyloxan-4-yl]-5-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one?

3-[5-[[7-butyl-4-[(2R,6S)-2,6-dimethyloxan-4-yl]-5-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 554.65 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[7-butyl-4-[(2R,6S)-2,6-dimethyloxan-4-yl]-5-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136642717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).