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

C14H12N4O4 — CID 671395

IUPAC2-(5-methyl-7-oxo-6-phenoxy-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetic acid
SMILESCc1nc2nc(CC(=O)O)[nH]n2c(=O)c1Oc1ccccc1
InChIInChI=1S/C14H12N4O4/c1-8-12(22-9-5-3-2-4-6-9)13(21)18-14(15-8)16-10(17-18)7-11(19)20/h2-6H,7H2,1H3,(H,19,20)(H,15,16,17)
InChIKeyAYIZYDUTEUBNER-UHFFFAOYSA-N
MW300.27 g/mol
LogP1.15
Rot. Bonds4

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

2-(5-methyl-7-oxo-6-phenoxy-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetic acid (PubChem CID 671395) has the molecular formula C14H12N4O4 and a molecular weight of 300.27 g/mol. Its IUPAC name is 2-(5-methyl-7-oxo-6-phenoxy-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(5-methyl-7-oxo-6-phenoxy-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetic acid
PubChem CID671395
Molecular FormulaC14H12N4O4
Molecular Weight300.27 g/mol
Exact Mass300.09
IUPAC Name2-(5-methyl-7-oxo-6-phenoxy-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetic acid
SMILESCc1nc2nc(CC(=O)O)[nH]n2c(=O)c1Oc1ccccc1
InChIInChI=1S/C14H12N4O4/c1-8-12(22-9-5-3-2-4-6-9)13(21)18-14(15-8)16-10(17-18)7-11(19)20/h2-6H,7H2,1H3,(H,19,20)(H,15,16,17)
InChIKeyAYIZYDUTEUBNER-UHFFFAOYSA-N
XLogP1.15
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-7-oxo-6-phenoxy-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetic acid?
The IUPAC name of 2-(5-methyl-7-oxo-6-phenoxy-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetic acid (CID 671395) is 2-(5-methyl-7-oxo-6-phenoxy-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetic acid.
What is the SMILES notation for 2-(5-methyl-7-oxo-6-phenoxy-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetic acid?
The canonical SMILES for 2-(5-methyl-7-oxo-6-phenoxy-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetic acid is Cc1nc2nc(CC(=O)O)[nH]n2c(=O)c1Oc1ccccc1.
What is the InChIKey of 2-(5-methyl-7-oxo-6-phenoxy-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetic acid?
The InChIKey is AYIZYDUTEUBNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O4/c1-8-12(22-9-5-3-2-4-6-9)13(21)18-14(15-8)16-10(17-18)7-11(19)20/h2-6H,7H2,1H3,(H,19,20)(H,15,16,17).
What are the key properties of 2-(5-methyl-7-oxo-6-phenoxy-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetic acid?
2-(5-methyl-7-oxo-6-phenoxy-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetic acid has a molecular weight of 300.27 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-7-oxo-6-phenoxy-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetic acid is sourced from PubChem (CID 671395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).