2-[4-[(7-butyl-5-methyl-2-oxo-3H-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzoic acid

C24H24N4O3 — CID 10251334

IUPAC2-[4-[(7-butyl-5-methyl-2-oxo-3H-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc(C)n2[nH]c(=O)nc2c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H24N4O3/c1-3-4-9-21-20(22-26-24(31)27-28(22)15(2)25-21)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)23(29)30/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyJGQLHSSJPXISQJ-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.02
Rot. Bonds7

About 2-[4-[(7-butyl-5-methyl-2-oxo-3H-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzoic acid

2-[4-[(7-butyl-5-methyl-2-oxo-3H-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzoic acid (PubChem CID 10251334) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[4-[(7-butyl-5-methyl-2-oxo-3H-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(7-butyl-5-methyl-2-oxo-3H-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzoic acid
PubChem CID10251334
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name2-[4-[(7-butyl-5-methyl-2-oxo-3H-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc(C)n2[nH]c(=O)nc2c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H24N4O3/c1-3-4-9-21-20(22-26-24(31)27-28(22)15(2)25-21)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)23(29)30/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyJGQLHSSJPXISQJ-UHFFFAOYSA-N
XLogP4.02
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7-butyl-5-methyl-2-oxo-3H-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(7-butyl-5-methyl-2-oxo-3H-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzoic acid (CID 10251334) is 2-[4-[(7-butyl-5-methyl-2-oxo-3H-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(7-butyl-5-methyl-2-oxo-3H-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(7-butyl-5-methyl-2-oxo-3H-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzoic acid is CCCCc1nc(C)n2[nH]c(=O)nc2c1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(7-butyl-5-methyl-2-oxo-3H-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzoic acid?
The InChIKey is JGQLHSSJPXISQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-3-4-9-21-20(22-26-24(31)27-28(22)15(2)25-21)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)23(29)30/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,27,31)(H,29,30).
What are the key properties of 2-[4-[(7-butyl-5-methyl-2-oxo-3H-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzoic acid?
2-[4-[(7-butyl-5-methyl-2-oxo-3H-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzoic acid has a molecular weight of 416.48 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(7-butyl-5-methyl-2-oxo-3H-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 10251334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).