2-(3,7-dimethyl-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)acetic acid

C9H10N4O3 — CID 6502031

IUPAC2-(3,7-dimethyl-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)acetic acid
SMILESCc1nc2[nH]nc(C)n2c(=O)c1CC(=O)O
InChIInChI=1S/C9H10N4O3/c1-4-6(3-7(14)15)8(16)13-5(2)11-12-9(13)10-4/h3H2,1-2H3,(H,10,12)(H,14,15)
InChIKeyGLFFVDKRQIEDRA-UHFFFAOYSA-N
MW222.20 g/mol
LogP-0.34
Rot. Bonds2

About 2-(3,7-dimethyl-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)acetic acid

2-(3,7-dimethyl-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)acetic acid (PubChem CID 6502031) has the molecular formula C9H10N4O3 and a molecular weight of 222.20 g/mol. Its IUPAC name is 2-(3,7-dimethyl-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)acetic acid.

Molecular Properties

Compound Name2-(3,7-dimethyl-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)acetic acid
PubChem CID6502031
Molecular FormulaC9H10N4O3
Molecular Weight222.20 g/mol
Exact Mass222.08
IUPAC Name2-(3,7-dimethyl-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)acetic acid
SMILESCc1nc2[nH]nc(C)n2c(=O)c1CC(=O)O
InChIInChI=1S/C9H10N4O3/c1-4-6(3-7(14)15)8(16)13-5(2)11-12-9(13)10-4/h3H2,1-2H3,(H,10,12)(H,14,15)
InChIKeyGLFFVDKRQIEDRA-UHFFFAOYSA-N
XLogP-0.34
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyl-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)acetic acid?
The IUPAC name of 2-(3,7-dimethyl-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)acetic acid (CID 6502031) is 2-(3,7-dimethyl-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)acetic acid.
What is the SMILES notation for 2-(3,7-dimethyl-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)acetic acid?
The canonical SMILES for 2-(3,7-dimethyl-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)acetic acid is Cc1nc2[nH]nc(C)n2c(=O)c1CC(=O)O.
What is the InChIKey of 2-(3,7-dimethyl-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)acetic acid?
The InChIKey is GLFFVDKRQIEDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3/c1-4-6(3-7(14)15)8(16)13-5(2)11-12-9(13)10-4/h3H2,1-2H3,(H,10,12)(H,14,15).
What are the key properties of 2-(3,7-dimethyl-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)acetic acid?
2-(3,7-dimethyl-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)acetic acid has a molecular weight of 222.20 g/mol, XLogP of -0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyl-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)acetic acid is sourced from PubChem (CID 6502031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).