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664992-04-5 molecular structure
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7-(difluoromethyl)-5-methyl-4H,5H,6H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid

ChemBase ID: 38031
Molecular Formular: C8H10F2N4O2
Molecular Mass: 232.1874064
Monoisotopic Mass: 232.07718202
SMILES and InChIs

SMILES:
c12n(nc(n1)C(=O)O)C(CC(N2)C)C(F)F
Canonical SMILES:
CC1CC(C(F)F)n2c(N1)nc(n2)C(=O)O
InChI:
InChI=1S/C8H10F2N4O2/c1-3-2-4(5(9)10)14-8(11-3)12-6(13-14)7(15)16/h3-5H,2H2,1H3,(H,15,16)(H,11,12,13)
InChIKey:
XYHOJJYLZCLYCM-UHFFFAOYSA-N

Cite this record

CBID:38031 http://www.chembase.cn/molecule-38031.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-(difluoromethyl)-5-methyl-4H,5H,6H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
IUPAC Traditional name
7-(difluoromethyl)-5-methyl-4H,5H,6H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
Synonyms
7-(Difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
CAS Number
664992-04-5
MDL Number
MFCD02243922
PubChem SID
161001338
PubChem CID
5740507

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5740507 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.525995  H Acceptors
H Donor LogD (pH = 5.5) -1.1153454 
LogD (pH = 7.4) -2.5505292  Log P 0.86122924 
Molar Refractivity 62.2655 cm3 Polarizability 18.02915 Å3
Polar Surface Area 80.04 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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