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945262-32-8 molecular structure
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3-cyclopropyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine

ChemBase ID: 63259
Molecular Formular: C8H12N4
Molecular Mass: 164.20768
Monoisotopic Mass: 164.1061964
SMILES and InChIs

SMILES:
c1(nnc2CNCCn12)C1CC1
Canonical SMILES:
C1NCc2n(C1)c(nn2)C1CC1
InChI:
InChI=1S/C8H12N4/c1-2-6(1)8-11-10-7-5-9-3-4-12(7)8/h6,9H,1-5H2
InChIKey:
XVXXWVBIKKLTRG-UHFFFAOYSA-N

Cite this record

CBID:63259 http://www.chembase.cn/molecule-63259.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-cyclopropyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
IUPAC Traditional name
3-cyclopropyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
Synonyms
3-cyclopropyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
3-Cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CAS Number
945262-32-8
MDL Number
MFCD09743508
PubChem SID
162028998
PubChem CID
34176341

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 34176341 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.789114  LogD (pH = 7.4) -0.606936 
Log P -0.5191485  Molar Refractivity 46.5716 cm3
Polarizability 17.230412 Å3 Polar Surface Area 42.74 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-1.135 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
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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