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865318-97-4 molecular structure
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5-ethyl-6-octyl-[1,2,3]triazolo[1,5-a]pyrimidin-7-amine

ChemBase ID: 157611
Molecular Formular: C15H25N5
Molecular Mass: 275.3925
Monoisotopic Mass: 275.21099583
SMILES and InChIs

SMILES:
CCCCCCCCc1c(nc2cnnn2c1N)CC
Canonical SMILES:
CCCCCCCCc1c(CC)nc2n(c1N)nnc2
InChI:
InChI=1S/C15H25N5/c1-3-5-6-7-8-9-10-12-13(4-2)18-14-11-17-19-20(14)15(12)16/h11H,3-10,16H2,1-2H3
InChIKey:
AZQDQWDAXMVUSD-UHFFFAOYSA-N

Cite this record

CBID:157611 http://www.chembase.cn/molecule-157611.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-ethyl-6-octyl-[1,2,3]triazolo[1,5-a]pyrimidin-7-amine
IUPAC Traditional name
5-ethyl-6-octyl-[1,2,3]triazolo[1,5-a]pyrimidin-7-amine
Synonyms
5-Ethyl-6-octyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
Ametoctradin
CAS Number
865318-97-4
PubChem SID
162251748
PubChem CID
71312554

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
32461 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312554 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9897552  LogD (pH = 7.4) 3.9897697 
Log P 3.98977  Molar Refractivity 92.5509 cm3
Polarizability 30.904762 Å3 Polar Surface Area 69.1 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C15H25N5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 32461 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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