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507269-27-4 molecular structure
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3-fluoro-5-[5-(pyridin-2-yl)-2H-1,2,3,4-tetrazol-2-yl]benzonitrile

ChemBase ID: 796081
Molecular Formular: C13H7FN6
Molecular Mass: 266.2332832
Monoisotopic Mass: 266.07162247
SMILES and InChIs

SMILES:
c1(cc(cc(c1)n1nc(nn1)c1ncccc1)F)C#N
Canonical SMILES:
N#Cc1cc(F)cc(c1)n1nnc(n1)c1ccccn1
InChI:
InChI=1S/C13H7FN6/c14-10-5-9(8-15)6-11(7-10)20-18-13(17-19-20)12-3-1-2-4-16-12/h1-7H
InChIKey:
NNUSSUPIQZLYJW-UHFFFAOYSA-N

Cite this record

CBID:796081 http://www.chembase.cn/molecule-796081.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-fluoro-5-[5-(pyridin-2-yl)-2H-1,2,3,4-tetrazol-2-yl]benzonitrile
IUPAC Traditional name
3-fluoro-5-[5-(pyridin-2-yl)-1,2,3,4-tetrazol-2-yl]benzonitrile
Synonyms
3-fluoro-5-(5-(pyridin-2-yl)-2H-tetrazol-2-yl)benzonitrile
CAS Number
507269-27-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O1370 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.937  LogD (pH = 7.4) 2.937 
Log P 2.937  Molar Refractivity 91.8229 cm3
Polarizability 26.543003 Å3 Polar Surface Area 80.28 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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