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MFCD00232454 molecular structure
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7-(pyridin-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

ChemBase ID: 40016
Molecular Formular: C10H8N6
Molecular Mass: 212.21072
Monoisotopic Mass: 212.08104429
SMILES and InChIs

SMILES:
n12c(nc(n2)N)nccc1c1ncccc1
Canonical SMILES:
Nc1nn2c(n1)nccc2c1ccccn1
InChI:
InChI=1S/C10H8N6/c11-9-14-10-13-6-4-8(16(10)15-9)7-3-1-2-5-12-7/h1-6H,(H2,11,15)
InChIKey:
PNWHVVHZTPBRBK-UHFFFAOYSA-N

Cite this record

CBID:40016 http://www.chembase.cn/molecule-40016.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-(pyridin-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
IUPAC Traditional name
7-(pyridin-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
Synonyms
7-(2-Pyridinyl)[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
MDL Number
MFCD00232454
PubChem SID
162044779
PubChem CID
2767335

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2767335 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.821158  H Acceptors
H Donor LogD (pH = 5.5) 0.79509676 
LogD (pH = 7.4) 0.79778266  Log P 0.79781705 
Molar Refractivity 70.7361 cm3 Polarizability 22.69993 Å3
Polar Surface Area 81.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
252 - 254 °C expand Show data source
252-254°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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