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1150617-73-4 molecular structure
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2-methyl-3H,4H-pyrrolo[2,1-f][1,2,4]triazin-4-one

ChemBase ID: 50820
Molecular Formular: C7H7N3O
Molecular Mass: 149.14998
Monoisotopic Mass: 149.05891186
SMILES and InChIs

SMILES:
c12n(nc([nH]c1=O)C)ccc2
Canonical SMILES:
Cc1nn2cccc2c(=O)[nH]1
InChI:
InChI=1S/C7H7N3O/c1-5-8-7(11)6-3-2-4-10(6)9-5/h2-4H,1H3,(H,8,9,11)
InChIKey:
KYLCRQWYTHFOLK-UHFFFAOYSA-N

Cite this record

CBID:50820 http://www.chembase.cn/molecule-50820.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-3H,4H-pyrrolo[2,1-f][1,2,4]triazin-4-one
IUPAC Traditional name
2-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
Synonyms
2-Methylpyrrolo[2,1-f][1,2,4]triazin-4(3H)-one
CAS Number
1150617-73-4
MDL Number
MFCD12031305
PubChem SID
162055583
PubChem CID
40152313

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
054343 external link Add to cart Please log in.
Data Source Data ID
PubChem 40152313 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.460786  H Acceptors
H Donor LogD (pH = 5.5) -0.40335485 
LogD (pH = 7.4) -0.40657696  Log P -0.40324318 
Molar Refractivity 41.2064 cm3 Polarizability 14.576034 Å3
Polar Surface Area 46.39 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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