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1245643-77-9 | 1H-1,2,4-Triazole-3-carboxylic acid, 1-[3-(trifluoromethyl)phenyl]-, ethyl ester
CAS No: 1245643-77-9 Catalog No: AG000M97 MDL No:
Product Description
Catalog Number:
AG000M97
Chemical Name:
1H-1,2,4-Triazole-3-carboxylic acid, 1-[3-(trifluoromethyl)phenyl]-, ethyl ester
CAS Number:
1245643-77-9
Molecular Formula:
C12H10F3N3O2
Molecular Weight:
285.2219
IUPAC Name:
ethyl 1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
InChI:
InChI=1S/C12H10F3N3O2/c1-2-20-11(19)10-16-7-18(17-10)9-5-3-4-8(6-9)12(13,14)15/h3-7H,2H2,1H3
InChI Key:
RHJKBQPPUGZIJX-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ncn(n1)c1cccc(c1)C(F)(F)F
Properties
Complexity:
351
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
285.073g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
285.226g/mol
Monoisotopic Mass:
285.073g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
57A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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