3-[2-[3-fluoro-4-[(2-methyl-5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one

C24H21FN6O3 — CID 142710022

IUPAC3-[2-[3-fluoro-4-[(2-methyl-5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2F)c(=O)[nH]c2nc(C)nn12
InChIInChI=1S/C24H21FN6O3/c1-3-6-20-18(22(32)28-23-26-13(2)29-31(20)23)11-15-10-9-14(12-19(15)25)16-7-4-5-8-17(16)21-27-24(33)34-30-21/h4-5,7-10,12H,3,6,11H2,1-2H3,(H,27,30,33)(H,26,28,29,32)
InChIKeyYVYYLQGJJZHZNZ-UHFFFAOYSA-N
MW460.47 g/mol
LogP3.42
Rot. Bonds6

About 3-[2-[3-fluoro-4-[(2-methyl-5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[2-[3-fluoro-4-[(2-methyl-5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 142710022) has the molecular formula C24H21FN6O3 and a molecular weight of 460.47 g/mol. Its IUPAC name is 3-[2-[3-fluoro-4-[(2-methyl-5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[2-[3-fluoro-4-[(2-methyl-5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID142710022
Molecular FormulaC24H21FN6O3
Molecular Weight460.47 g/mol
Exact Mass460.17
IUPAC Name3-[2-[3-fluoro-4-[(2-methyl-5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2F)c(=O)[nH]c2nc(C)nn12
InChIInChI=1S/C24H21FN6O3/c1-3-6-20-18(22(32)28-23-26-13(2)29-31(20)23)11-15-10-9-14(12-19(15)25)16-7-4-5-8-17(16)21-27-24(33)34-30-21/h4-5,7-10,12H,3,6,11H2,1-2H3,(H,27,30,33)(H,26,28,29,32)
InChIKeyYVYYLQGJJZHZNZ-UHFFFAOYSA-N
XLogP3.42
TPSA121.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[2-[3-fluoro-4-[(2-methyl-5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-fluoro-4-[(2-methyl-5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[2-[3-fluoro-4-[(2-methyl-5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 142710022) is 3-[2-[3-fluoro-4-[(2-methyl-5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[2-[3-fluoro-4-[(2-methyl-5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[2-[3-fluoro-4-[(2-methyl-5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one is CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2F)c(=O)[nH]c2nc(C)nn12.
What is the InChIKey of 3-[2-[3-fluoro-4-[(2-methyl-5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is YVYYLQGJJZHZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O3/c1-3-6-20-18(22(32)28-23-26-13(2)29-31(20)23)11-15-10-9-14(12-19(15)25)16-7-4-5-8-17(16)21-27-24(33)34-30-21/h4-5,7-10,12H,3,6,11H2,1-2H3,(H,27,30,33)(H,26,28,29,32).
What are the key properties of 3-[2-[3-fluoro-4-[(2-methyl-5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[2-[3-fluoro-4-[(2-methyl-5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 460.47 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-fluoro-4-[(2-methyl-5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 142710022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).