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Home > Fluorides > 261633-26-5
261633-26-5 | 3H-1,2,4-Triazole-3-thione, 5-[4-(1,1-dimethylethyl)phenyl]-2,4-dihydro-4-[3-(trifluoromethyl)phenyl]-
CAS No: 261633-26-5 Catalog No: AG002RXP MDL No:MFCD00177364
Product Description
Catalog Number:
AG002RXP
Chemical Name:
3H-1,2,4-Triazole-3-thione, 5-[4-(1,1-dimethylethyl)phenyl]-2,4-dihydro-4-[3-(trifluoromethyl)phenyl]-
CAS Number:
261633-26-5
Molecular Formula:
C19H18F3N3S
Molecular Weight:
377.4265
MDL Number:
MFCD00177364
IUPAC Name:
3-(4-tert-butylphenyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C19H18F3N3S/c1-18(2,3)13-9-7-12(8-10-13)16-23-24-17(26)25(16)15-6-4-5-14(11-15)19(20,21)22/h4-11H,1-3H3,(H,24,26)
InChI Key:
BKYNVRSVBTXYKH-UHFFFAOYSA-N
SMILES:
S=c1[nH]nc(n1c1cccc(c1)C(F)(F)F)c1ccc(cc1)C(C)(C)C
Properties
Complexity:
559
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
377.117g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
377.429g/mol
Monoisotopic Mass:
377.117g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
59.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.7
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