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1082766-13-9 molecular structure
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2-fluoro-5-(4H-1,2,4-triazol-4-yl)aniline

ChemBase ID: 50934
Molecular Formular: C8H7FN4
Molecular Mass: 178.1663832
Monoisotopic Mass: 178.06547446
SMILES and InChIs

SMILES:
n1(c2cc(c(cc2)F)N)cnnc1
Canonical SMILES:
Fc1ccc(cc1N)n1cnnc1
InChI:
InChI=1S/C8H7FN4/c9-7-2-1-6(3-8(7)10)13-4-11-12-5-13/h1-5H,10H2
InChIKey:
WXILGCWARVMDQB-UHFFFAOYSA-N

Cite this record

CBID:50934 http://www.chembase.cn/molecule-50934.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-fluoro-5-(4H-1,2,4-triazol-4-yl)aniline
IUPAC Traditional name
2-fluoro-5-(1,2,4-triazol-4-yl)aniline
Synonyms
2-fluoro-5-(4H-1,2,4-triazol-4-yl)aniline
2-Fluoro-5-(4H-1,2,4-triazol-4-yl)aniline
2-Fluoro-5-[1,2,4]triazol-4-yl-phenylamine
CAS Number
1082766-13-9
MDL Number
MFCD11505288
PubChem SID
162055697
PubChem CID
29893086

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 29893086 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.051699  H Acceptors
H Donor LogD (pH = 5.5) 0.08913213 
LogD (pH = 7.4) 0.08972704  Log P 0.08973463 
Molar Refractivity 59.1394 cm3 Polarizability 17.358356 Å3
Polar Surface Area 56.73 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
Download expand Show data source
TSCA Listed
false expand Show data source
Empirical Formula (Hill Notation)
C8H7FN4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00066 external link
Other Notes
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Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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