Home > Compound List > Compound details
878453-66-8 molecular structure
click picture or here to close

7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid

ChemBase ID: 31525
Molecular Formular: C9H10N4O2
Molecular Mass: 206.2013
Monoisotopic Mass: 206.08037558
SMILES and InChIs

SMILES:
c12n(c(cc(n1)C(=O)O)C(C)C)ncn2
Canonical SMILES:
CC(c1cc(nc2n1ncn2)C(=O)O)C
InChI:
InChI=1S/C9H10N4O2/c1-5(2)7-3-6(8(14)15)12-9-10-4-11-13(7)9/h3-5H,1-2H3,(H,14,15)
InChIKey:
NCBNAZDSHQXLRS-UHFFFAOYSA-N

Cite this record

CBID:31525 http://www.chembase.cn/molecule-31525.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
IUPAC Traditional name
7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
Synonyms
7-Isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CAS Number
878453-66-8
MDL Number
MFCD07801205
PubChem SID
160994832
PubChem CID
6486001

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6486001 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.263129  H Acceptors
H Donor LogD (pH = 5.5) -0.87488586 
LogD (pH = 7.4) -2.0906398  Log P 1.3430424 
Molar Refractivity 64.6344 cm3 Polarizability 19.399054 Å3
Polar Surface Area 80.38 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle