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87427-96-1 | 1,2,4-Triazin-6(1H)-one, 2,5-dihydro-3-[4-(trifluoromethyl)phenyl]-
CAS No: 87427-96-1 Catalog No: AG004G6H MDL No:
Product Description
Catalog Number:
AG004G6H
Chemical Name:
1,2,4-Triazin-6(1H)-one, 2,5-dihydro-3-[4-(trifluoromethyl)phenyl]-
CAS Number:
87427-96-1
Molecular Formula:
C10H8F3N3O
Molecular Weight:
243.1852
IUPAC Name:
3-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one
InChI:
InChI=1S/C10H8F3N3O/c11-10(12,13)7-3-1-6(2-4-7)9-14-5-8(17)15-16-9/h1-4H,5H2,(H,14,16)(H,15,17)
InChI Key:
LMJGIAALAMKYJS-UHFFFAOYSA-N
SMILES:
FC(c1ccc(cc1)C1=NCC(=O)NN1)(F)F
Properties
Complexity:
332
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
243.062g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
243.189g/mol
Monoisotopic Mass:
243.062g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
53.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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