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1227465-50-0 molecular structure
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4-methyl-3-(trifluoromethyl)-4H-1,2,4-triazole

ChemBase ID: 309264
Molecular Formular: C4H4F3N3
Molecular Mass: 151.0898696
Monoisotopic Mass: 151.0357318
SMILES and InChIs

SMILES:
c1(n(cnn1)C)C(F)(F)F
Canonical SMILES:
FC(c1nncn1C)(F)F
InChI:
InChI=1S/C4H4F3N3/c1-10-2-8-9-3(10)4(5,6)7/h2H,1H3
InChIKey:
XEDUWWNYQLJIJX-UHFFFAOYSA-N

Cite this record

CBID:309264 http://www.chembase.cn/molecule-309264.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-3-(trifluoromethyl)-4H-1,2,4-triazole
IUPAC Traditional name
4-methyl-3-(trifluoromethyl)-1,2,4-triazole
Synonyms
4-methyl-3-(trifluoromethyl)-4H-1,2,4-triazole
CAS Number
1227465-50-0
MDL Number
MFCD16556121

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.3733591  LogD (pH = 7.4) 0.37339315 
Log P 0.37339357  Molar Refractivity 29.5766 cm3
Polarizability 9.647437 Å3 Polar Surface Area 30.71 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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