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31251-03-3 molecular structure
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1-{diphenyl[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,4-triazole

ChemBase ID: 157524
Molecular Formular: C22H16F3N3
Molecular Mass: 379.3777496
Monoisotopic Mass: 379.12963219
SMILES and InChIs

SMILES:
c1ccc(cc1)C(c1ccccc1)(c1cccc(c1)C(F)(F)F)n1cncn1
Canonical SMILES:
FC(c1cccc(c1)C(n1cncn1)(c1ccccc1)c1ccccc1)(F)F
InChI:
InChI=1S/C22H16F3N3/c23-22(24,25)20-13-7-12-19(14-20)21(28-16-26-15-27-28,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-16H
InChIKey:
LXMQMMSGERCRSU-UHFFFAOYSA-N

Cite this record

CBID:157524 http://www.chembase.cn/molecule-157524.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{diphenyl[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,4-triazole
IUPAC Traditional name
fluotrimazole
Synonyms
Fluotrimazol
三氟苯唑
CAS Number
31251-03-3
EC Number
250-534-5
MDL Number
MFCD00078697
Beilstein Number
8395848
PubChem SID
162251661
24869020
PubChem CID
91600

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
45507 external link Add to cart Please log in.
Data Source Data ID
PubChem 91600 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.749232  LogD (pH = 7.4) 5.7493877 
Log P 5.7493896  Molar Refractivity 115.1594 cm3
Polarizability 37.707954 Å3 Polar Surface Area 30.71 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
XZ4803020 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
GHS Hazard statements
H413 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C22H16F3N3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 45507 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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