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649736-27-6 molecular structure
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6-(benzyloxy)-4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine

ChemBase ID: 63952
Molecular Formular: C14H12ClN3O
Molecular Mass: 273.71758
Monoisotopic Mass: 273.0668897
SMILES and InChIs

SMILES:
c1(c2n(cc1OCc1ccccc1)ncnc2Cl)C
Canonical SMILES:
Clc1ncnn2c1c(C)c(c2)OCc1ccccc1
InChI:
InChI=1S/C14H12ClN3O/c1-10-12(19-8-11-5-3-2-4-6-11)7-18-13(10)14(15)16-9-17-18/h2-7,9H,8H2,1H3
InChIKey:
JNAABNDXDSYVGA-UHFFFAOYSA-N

Cite this record

CBID:63952 http://www.chembase.cn/molecule-63952.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(benzyloxy)-4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine
IUPAC Traditional name
6-(benzyloxy)-4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine
Synonyms
6-Benzyloxy-4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine
CAS Number
649736-27-6
MDL Number
MFCD11869899
PubChem SID
162029691
PubChem CID
11637630

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 11637630 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7017386  LogD (pH = 7.4) 3.7017896 
Log P 3.70179  Molar Refractivity 86.7822 cm3
Polarizability 28.889805 Å3 Polar Surface Area 39.42 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

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