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89522-08-7 | 3H-1,2,4-Triazol-3-one, 1,2-dihydro-2-phenyl-5-(trifluoromethyl)-
CAS No: 89522-08-7 Catalog No: AG00407W MDL No:
Product Description
Catalog Number:
AG00407W
Chemical Name:
3H-1,2,4-Triazol-3-one, 1,2-dihydro-2-phenyl-5-(trifluoromethyl)-
CAS Number:
89522-08-7
Molecular Formula:
C9H6F3N3O
Molecular Weight:
229.1586
IUPAC Name:
2-phenyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-one
InChI:
InChI=1S/C9H6F3N3O/c10-9(11,12)7-13-8(16)15(14-7)6-4-2-1-3-5-6/h1-5H,(H,13,14,16)
InChI Key:
CPVKYXAODHEWTD-UHFFFAOYSA-N
SMILES:
FC(c1nc(=O)n([nH]1)c1ccccc1)(F)F
Properties
Complexity:
321
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
229.046g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
229.162g/mol
Monoisotopic Mass:
229.046g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
44.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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