Home > Compound List > Compound details
918538-05-3 molecular structure
click picture or here to close

2,4-dichloropyrrolo[2,1-f][1,2,4]triazine

ChemBase ID: 63846
Molecular Formular: C6H3Cl2N3
Molecular Mass: 188.01412
Monoisotopic Mass: 186.97040247
SMILES and InChIs

SMILES:
n1c(nc(c2n1ccc2)Cl)Cl
Canonical SMILES:
Clc1nc(Cl)c2n(n1)ccc2
InChI:
InChI=1S/C6H3Cl2N3/c7-5-4-2-1-3-11(4)10-6(8)9-5/h1-3H
InChIKey:
BSZGZNRUUJXKKQ-UHFFFAOYSA-N

Cite this record

CBID:63846 http://www.chembase.cn/molecule-63846.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dichloropyrrolo[2,1-f][1,2,4]triazine
IUPAC Traditional name
2,4-dichloropyrrolo[2,1-f][1,2,4]triazine
Synonyms
2,4-Dichloropyrrolo[1,2-f][1,2,4]triazine
2,4-Dichloropyrrolo[2,1-f][1,2,4]triazine
CAS Number
918538-05-3
MDL Number
MFCD11044885
PubChem SID
162029585
PubChem CID
15950315

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15950315 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5301173  LogD (pH = 7.4) 2.5301173 
Log P 2.5301173  Molar Refractivity 56.1638 cm3
Polarizability 17.10011 Å3 Polar Surface Area 30.19 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

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