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Home > Fluorides > 861206-77-1
861206-77-1 | 3-methyl-1-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
CAS No: 861206-77-1 Catalog No: AG00IRCT MDL No:MFCD03787316
Product Description
Catalog Number:
AG00IRCT
Chemical Name:
3-methyl-1-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
CAS Number:
861206-77-1
Molecular Formula:
C17H13F3N4O3
Molecular Weight:
378.3053
MDL Number:
MFCD03787316
IUPAC Name:
5-methyl-2-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
InChI:
InChI=1S/C17H13F3N4O3/c1-11-21-22(10-12-5-7-14(8-6-12)24(26)27)16(25)23(11)15-4-2-3-13(9-15)17(18,19)20/h2-9H,10H2,1H3
InChI Key:
CDRGKQSOQFPUBX-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc(cc1)Cn1nc(n(c1=O)c1cccc(c1)C(F)(F)F)C
Properties
Complexity:
612
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
378.094g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
378.311g/mol
Monoisotopic Mass:
378.094g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
81.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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