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918538-04-2 molecular structure
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1H,2H,3H,4H-pyrrolo[2,1-f][1,2,4]triazine-2,4-dione

ChemBase ID: 63742
Molecular Formular: C6H5N3O2
Molecular Mass: 151.1228
Monoisotopic Mass: 151.03817642
SMILES and InChIs

SMILES:
[nH]1c(=O)[nH]c(=O)c2cccn12
Canonical SMILES:
O=c1[nH]c(=O)c2n([nH]1)ccc2
InChI:
InChI=1S/C6H5N3O2/c10-5-4-2-1-3-9(4)8-6(11)7-5/h1-3H,(H2,7,8,10,11)
InChIKey:
AQTRWCPNROUMPO-UHFFFAOYSA-N

Cite this record

CBID:63742 http://www.chembase.cn/molecule-63742.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H,2H,3H,4H-pyrrolo[2,1-f][1,2,4]triazine-2,4-dione
IUPAC Traditional name
1H,3H-pyrrolo[2,1-f][1,2,4]triazine-2,4-dione
Synonyms
Pyrrolo[2,1-f][1,2,4]triazine-2,4(1H,3H)-dione
CAS Number
918538-04-2
MDL Number
MFCD11053713
PubChem SID
162029481
PubChem CID
15604988

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 15604988 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.702  H Acceptors
H Donor LogD (pH = 5.5) -0.0994772 
LogD (pH = 7.4) -0.101586774  Log P -0.09945024 
Molar Refractivity 37.826 cm3 Polarizability 13.314717 Å3
Polar Surface Area 63.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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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