CAS 878441-48-6|3-{5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoic acid|3-(5-Methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo-[1,5-a]pyrimidin-6-yl)-propionic acid|3-{5-methyl-7-oxo-4H-[...

General Information

Structure

Molecular Formula

C₉H₁₀N₄O₃

Molecular Mass

222.2007

Exact Mass

222.0752902

Charge

InChI

InChI=1S/C9H10N4O3/c1-5-6(2-3-7(14)15)8(16)13-9(12-5)10-4-11-13/h4H,2-3H2,1H3,(H,14,15)(H,10,11,12)

InChIKey

MMSLJBLQCQNPAU-UHFFFAOYSA-N

Canonic Smiles

Cc1c(CCC(=O)O)c(=O)n2c([nH]1)ncn2

Isomeric Smiles

c12n(c(=O)c(c([nH]1)C)CCC(=O)O)ncn2

Calculated Properties

JChem

Acid pKa

3.503555

H Acceptors

H Donor

LogD (pH = 5.5)

-1.8077366

LogD (pH = 7.4)

-3.19416

Log P

0.18052466

Molar Refractivity

57.2646

Polarizability

20.049706

Polar Surface Area

97.11

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

3-(5-Methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo-[1,5-a]pyrimidin-6-yl)-propionic acid3-(5-Methyl-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid3-(5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid3-{5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoic acid

IUPAC name

3-{5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoic acid

IUPAC Traditional name

3-{5-methyl-7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoic acid

Names and Identifiers

Registration numbers

MDL Number

MFCD07186562

CAS Number

878441-48-6

PubChem SID

160981164