2-[methyl-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-1-ium-6-carbonyl)amino]acetic acid

C10H11N4O4+ — CID 164513234

IUPAC2-[methyl-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-1-ium-6-carbonyl)amino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1ccc2[nH+][nH]c(=O)n2c1
InChIInChI=1S/C10H10N4O4/c1-13(5-8(15)16)9(17)6-2-3-7-11-12-10(18)14(7)4-6/h2-4H,5H2,1H3,(H,12,18)(H,15,16)/p+1
InChIKeyFYLGKPVWPNAHEF-UHFFFAOYSA-O
MW251.22 g/mol
LogP-1.40
Rot. Bonds3

About 2-[methyl-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-1-ium-6-carbonyl)amino]acetic acid

2-[methyl-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-1-ium-6-carbonyl)amino]acetic acid (PubChem CID 164513234) has the molecular formula C10H11N4O4+ and a molecular weight of 251.22 g/mol. Its IUPAC name is 2-[methyl-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-1-ium-6-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-1-ium-6-carbonyl)amino]acetic acid
PubChem CID164513234
Molecular FormulaC10H11N4O4+
Molecular Weight251.22 g/mol
Exact Mass251.08
IUPAC Name2-[methyl-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-1-ium-6-carbonyl)amino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1ccc2[nH+][nH]c(=O)n2c1
InChIInChI=1S/C10H10N4O4/c1-13(5-8(15)16)9(17)6-2-3-7-11-12-10(18)14(7)4-6/h2-4H,5H2,1H3,(H,12,18)(H,15,16)/p+1
InChIKeyFYLGKPVWPNAHEF-UHFFFAOYSA-O
XLogP-1.40
TPSA109.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 5-1.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-1-ium-6-carbonyl)amino]acetic acid?
The IUPAC name of 2-[methyl-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-1-ium-6-carbonyl)amino]acetic acid (CID 164513234) is 2-[methyl-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-1-ium-6-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[methyl-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-1-ium-6-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[methyl-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-1-ium-6-carbonyl)amino]acetic acid is CN(CC(=O)O)C(=O)c1ccc2[nH+][nH]c(=O)n2c1.
What is the InChIKey of 2-[methyl-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-1-ium-6-carbonyl)amino]acetic acid?
The InChIKey is FYLGKPVWPNAHEF-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H10N4O4/c1-13(5-8(15)16)9(17)6-2-3-7-11-12-10(18)14(7)4-6/h2-4H,5H2,1H3,(H,12,18)(H,15,16)/p+1.
What are the key properties of 2-[methyl-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-1-ium-6-carbonyl)amino]acetic acid?
2-[methyl-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-1-ium-6-carbonyl)amino]acetic acid has a molecular weight of 251.22 g/mol, XLogP of -1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-1-ium-6-carbonyl)amino]acetic acid is sourced from PubChem (CID 164513234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).