Home > Compound List > Compound details
159326-71-3 molecular structure
click picture or here to close

3H,4H-pyrrolo[1,2-d][1,2,4]triazin-4-one

ChemBase ID: 310048
Molecular Formular: C6H5N3O
Molecular Mass: 135.1234
Monoisotopic Mass: 135.0432618
SMILES and InChIs

SMILES:
n12c(=O)[nH]ncc1ccc2
Canonical SMILES:
O=c1[nH]ncc2n1ccc2
InChI:
InChI=1S/C6H5N3O/c10-6-8-7-4-5-2-1-3-9(5)6/h1-4H,(H,8,10)
InChIKey:
OQRPWJFDQXSBRH-UHFFFAOYSA-N

Cite this record

CBID:310048 http://www.chembase.cn/molecule-310048.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3H,4H-pyrrolo[1,2-d][1,2,4]triazin-4-one
IUPAC Traditional name
3H-pyrrolo[1,2-d][1,2,4]triazin-4-one
Synonyms
pyrrolo[1,2-d][1,2,4]triazin-4(3H)-one
CAS Number
159326-71-3
MDL Number
MFCD14586361

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 4047280 external link Add to cart
Data Source Data ID Price
ChemBridge
4047280 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.4872641  LogD (pH = 7.4) 0.48726404 
Log P 0.48726413  Molar Refractivity 35.6824 cm3
Polarizability 12.930322 Å3 Polar Surface Area 46.39 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle