CAS 883550-13-8|3-(2,5-Dimethyl-7-oxo-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)- propanoic acid|3-{2,5-dimethyl-7-oxo-3H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoic acid|3-{2,5-dimet...

General Information

Structure

Molecular Formula

C₁₀H₁₂N₄O₃

Molecular Mass

236.22728

Exact Mass

236.09094026

Charge

InChI

InChI=1S/C10H12N4O3/c1-5-7(3-4-8(15)16)9(17)14-10(11-5)12-6(2)13-14/h3-4H2,1-2H3,(H,15,16)(H,11,12,13)

InChIKey

LMFJKBXQEDYGOZ-UHFFFAOYSA-N

Canonic Smiles

OC(=O)CCc1c(C)nc2n(c1=O)nc([nH]2)C

Isomeric Smiles

n12c(nc(c(c1=O)CCC(=O)O)C)[nH]c(n2)C

Calculated Properties

JChem

Acid pKa

4.1380816

H Acceptors

H Donor

LogD (pH = 5.5)

-1.5004506

LogD (pH = 7.4)

-3.1978924

Log P

-0.12290195

Molar Refractivity

59.093

Polarizability

21.90385

Polar Surface Area

94.36

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

3-(2,5-Dimethyl-7-oxo-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)- propanoic acid3-(2,5-dimethyl-7-oxo-3,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid3-(2,5-dimethyl-7-oxo-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid

IUPAC name

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

IUPAC Traditional name

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

Names and Identifiers

Registration numbers

MDL Number

MFCD08059585MFCD07186564

CAS Number

883550-13-8

PubChem SID

162099703