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Home > Fluorides > 817638-46-3
817638-46-3 | 4H-1,2,4-Triazole, 3,4,5-tris[4-(trifluoromethyl)phenyl]-
CAS No: 817638-46-3 Catalog No: AG0056YL MDL No:
Product Description
Catalog Number:
AG0056YL
Chemical Name:
4H-1,2,4-Triazole, 3,4,5-tris[4-(trifluoromethyl)phenyl]-
CAS Number:
817638-46-3
Molecular Formula:
C23H12F9N3
Molecular Weight:
501.3471
IUPAC Name:
3,4,5-tris[4-(trifluoromethyl)phenyl]-1,2,4-triazole
InChI:
InChI=1S/C23H12F9N3/c24-21(25,26)15-5-1-13(2-6-15)19-33-34-20(14-3-7-16(8-4-14)22(27,28)29)35(19)18-11-9-17(10-12-18)23(30,31)32/h1-12H
InChI Key:
PJVQHSOHOQTNOG-UHFFFAOYSA-N
SMILES:
FC(c1ccc(cc1)n1c(nnc1c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F)(F)F
Properties
Complexity:
642
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
501.089g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
501.356g/mol
Monoisotopic Mass:
501.089g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
30.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.1
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