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162103582 molecular structure
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2-[4-chloro-5-(propan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-5-methyl-1,3,4-oxadiazole

ChemBase ID: 71177
Molecular Formular: C12H12ClN5O
Molecular Mass: 277.70958
Monoisotopic Mass: 277.07303771
SMILES and InChIs

SMILES:
n1cnn2c(c1Cl)c(c(c2)c1nnc(o1)C)C(C)C
Canonical SMILES:
Cc1nnc(o1)c1cn2c(c1C(C)C)c(Cl)ncn2
InChI:
InChI=1S/C12H12ClN5O/c1-6(2)9-8(12-17-16-7(3)19-12)4-18-10(9)11(13)14-5-15-18/h4-6H,1-3H3
InChIKey:
NOSSYZSSXWCFEH-UHFFFAOYSA-N

Cite this record

CBID:71177 http://www.chembase.cn/molecule-71177.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-chloro-5-(propan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-5-methyl-1,3,4-oxadiazole
IUPAC Traditional name
2-{4-chloro-5-isopropylpyrrolo[2,1-f][1,2,4]triazin-6-yl}-5-methyl-1,3,4-oxadiazole
Synonyms
4-Chloro-5-isopropyl-6-(5-methyl-[1,3,4]oxadiazol-2-yl)-pyrrolo[2,1-f][1,2,4]triazine
PubChem SID
162103582
PubChem CID
11196693

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
076769 external link Add to cart Please log in.
Data Source Data ID
PubChem 11196693 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9958506  LogD (pH = 7.4) 1.9958508 
Log P 1.9958508  Molar Refractivity 95.3239 cm3
Polarizability 27.662113 Å3 Polar Surface Area 69.11 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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