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234-80-0 molecular structure
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[1,2,4]triazolo[3,4-a]phthalazine

ChemBase ID: 178888
Molecular Formular: C9H6N4
Molecular Mass: 170.17074
Monoisotopic Mass: 170.05924621
SMILES and InChIs

SMILES:
c1ccc2c(c1)c1n(nc2)cnn1
Canonical SMILES:
c1ccc2c(c1)c1nncn1nc2
InChI:
InChI=1S/C9H6N4/c1-2-4-8-7(3-1)5-11-13-6-10-12-9(8)13/h1-6H
InChIKey:
JVJPJKLSGUJUJK-UHFFFAOYSA-N

Cite this record

CBID:178888 http://www.chembase.cn/molecule-178888.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[1,2,4]triazolo[3,4-a]phthalazine
IUPAC Traditional name
[1,2,4]triazolo[3,4-a]phthalazine
Synonyms
1,2,4-Triazolo[3,4-a]phthalazine
NSC 116341
s-Triazolo[3,4-α]phthalazine
CAS Number
234-80-0
PubChem SID
164234798
PubChem CID
97337

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T767500 external link Add to cart
PubChem 97337 external link
Data Source Data ID Price
TRC
T767500 external link Add to cart Please log in.
Data Source Data ID
PubChem 97337 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.6819849  LogD (pH = 7.4) 0.68199754 
Log P 0.6819977  Molar Refractivity 60.44 cm3
Polarizability 19.038706 Å3 Polar Surface Area 43.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Ethanol expand Show data source
Methanol expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
195-196°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T767500 external link
An impurity of the drug Hydralazine (H716531).

REFERENCES

REFERENCES

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  • • Ludden, T., et al.: J. Pharm. Sci., 77, 1026 (1988)
  • • Kai, M., et al.: Chem. Pharm. Bull., 36, 3604 (1988)
  • • Imamura, Y., et al.: Life Sci., 74, 29 (1988)
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PATENTS

PATENTS

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INTERNET

INTERNET

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