-
2-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
-
ChemBase ID:
30029
-
Molecular Formular:
C7H6N4O3
-
Molecular Mass:
194.14754
-
Monoisotopic Mass:
194.04399007
-
SMILES and InChIs
SMILES:
n12c(nc(n2)C)[nH]cc(c1=O)C(=O)O
Canonical SMILES:
Cc1nn2c(n1)[nH]cc(c2=O)C(=O)O
InChI:
InChI=1S/C7H6N4O3/c1-3-9-7-8-2-4(6(13)14)5(12)11(7)10-3/h2H,1H3,(H,13,14)(H,8,9,10)
InChIKey:
GRFFCRIIYZSEAF-UHFFFAOYSA-N
-
Cite this record
CBID:30029 http://www.chembase.cn/molecule-30029.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
2-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
|
|
|
IUPAC Traditional name
|
2-methyl-7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
|
|
|
Synonyms
|
2-Methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]-pyrimidine-6-carboxylic acid
|
2-Methyl-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
|
|
|
CAS Number
|
|
MDL Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
2.9822137
|
H Acceptors
|
6
|
H Donor
|
2
|
LogD (pH = 5.5)
|
-1.9602405
|
LogD (pH = 7.4)
|
-3.0075164
|
Log P
|
0.5236406
|
Molar Refractivity
|
46.9197 cm3
|
Polarizability
|
16.364914 Å3
|
Polar Surface Area
|
97.11 Å2
|
Rotatable Bonds
|
1
|
Lipinski's Rule of Five
|
true
|
PATENTS
PATENTS
PubChem Patent
Google Patent