3-(5-Methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propanoic acid

HCID 930682

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Basic information

CAS: 840455-77-8
Standard SMILES: Cc1cc(=O)n2[nH]c(CCC(=O)O)nc2n1
InChIKey: YYXHUFWAGNUXTE-UHFFFAOYSA-N
Molecular formula: C9H10N4O3
Average molar mass: 222.2 g/mol
Monoisotopic mass: 222.07529019

Names & identifiers

Preferred name: 3-(5-Methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propanoic acid
IUPAC: 3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propanoic acid

Names & synonyms

840455-77-83-{5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}propanoic acid3-(5-Methyl-7-oxo-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propanoic acid3-(5-methyl-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propanoic acid3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propanoic acid3-(5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propanoic acidMFCD03693991MLS001043267CHEMBL1887646DTXSID901331257HMS2762F14BBL011815

Show more names

STK609591AKOS005545177AKOS005716366AKOS024461996SMR000415067VS-03056CS-03223663-(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propanoic acid

Database identifiers

CAS: 840455-77-8
PubChem CID: 930682
DTXSID: DTXSID901331257
ChEMBL: CHEMBL1887646

Properties

Computed structural properties

XLogP: -1.1
Topological polar surface area: 94.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 450

Experimental & physicochemical properties

Solubility23.1 [ug/mL] (The mean of the results at pH 7.4)

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Compound notes

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