2-(5-methyl-7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetic acid

C14H12N4O3 — CID 53214297

IUPAC2-(5-methyl-7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetic acid
SMILESCc1nc2nc(-c3ccccc3)[nH]n2c(=O)c1CC(=O)O
InChIInChI=1S/C14H12N4O3/c1-8-10(7-11(19)20)13(21)18-14(15-8)16-12(17-18)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,19,20)(H,15,16,17)
InChIKeyBRTIUWDFBVNAHW-UHFFFAOYSA-N
MW284.27 g/mol
LogP1.02
Rot. Bonds3

About 2-(5-methyl-7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetic acid

2-(5-methyl-7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetic acid (PubChem CID 53214297) has the molecular formula C14H12N4O3 and a molecular weight of 284.27 g/mol. Its IUPAC name is 2-(5-methyl-7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetic acid.

Molecular Properties

Compound Name2-(5-methyl-7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetic acid
PubChem CID53214297
Molecular FormulaC14H12N4O3
Molecular Weight284.27 g/mol
Exact Mass284.09
IUPAC Name2-(5-methyl-7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetic acid
SMILESCc1nc2nc(-c3ccccc3)[nH]n2c(=O)c1CC(=O)O
InChIInChI=1S/C14H12N4O3/c1-8-10(7-11(19)20)13(21)18-14(15-8)16-12(17-18)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,19,20)(H,15,16,17)
InChIKeyBRTIUWDFBVNAHW-UHFFFAOYSA-N
XLogP1.02
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetic acid?
The IUPAC name of 2-(5-methyl-7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetic acid (CID 53214297) is 2-(5-methyl-7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetic acid.
What is the SMILES notation for 2-(5-methyl-7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetic acid?
The canonical SMILES for 2-(5-methyl-7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetic acid is Cc1nc2nc(-c3ccccc3)[nH]n2c(=O)c1CC(=O)O.
What is the InChIKey of 2-(5-methyl-7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetic acid?
The InChIKey is BRTIUWDFBVNAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3/c1-8-10(7-11(19)20)13(21)18-14(15-8)16-12(17-18)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,19,20)(H,15,16,17).
What are the key properties of 2-(5-methyl-7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetic acid?
2-(5-methyl-7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetic acid has a molecular weight of 284.27 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetic acid is sourced from PubChem (CID 53214297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).