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338793-16-1 molecular structure
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7-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

ChemBase ID: 41828
Molecular Formular: C9H7N5O
Molecular Mass: 201.18478
Monoisotopic Mass: 201.06505987
SMILES and InChIs

SMILES:
n12c(nc(n2)N)nccc1c1occc1
Canonical SMILES:
Nc1nn2c(n1)nccc2c1ccco1
InChI:
InChI=1S/C9H7N5O/c10-8-12-9-11-4-3-6(14(9)13-8)7-2-1-5-15-7/h1-5H,(H2,10,13)
InChIKey:
VWZMXGIAIXOTIP-UHFFFAOYSA-N

Cite this record

CBID:41828 http://www.chembase.cn/molecule-41828.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
IUPAC Traditional name
7-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
Synonyms
7-(2-Furyl)[1,2,4]triazolo[1,5-a]pyrimidin-2-ylamine
CAS Number
338793-16-1
MDL Number
MFCD00232506
PubChem SID
162046591
PubChem CID
2764124

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764124 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.817623  H Acceptors
H Donor LogD (pH = 5.5) 0.6898665 
LogD (pH = 7.4) 0.68988556  Log P 0.6898858 
Molar Refractivity 65.6559 cm3 Polarizability 20.479572 Å3
Polar Surface Area 82.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
262 - 264 °C expand Show data source
262-264°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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