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511239-86-4 | 3-Benzyl-5-trifluoromethyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
CAS No: 511239-86-4 Catalog No: AG01EWAA MDL No:
Product Description
Catalog Number:
AG01EWAA
Chemical Name:
3-Benzyl-5-trifluoromethyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
CAS Number:
511239-86-4
Molecular Formula:
C12H8F3N5O
Molecular Weight:
295.2200
IUPAC Name:
3-benzyl-5-(trifluoromethyl)-6H-triazolo[4,5-d]pyrimidin-7-one
InChI:
InChI=1S/C12H8F3N5O/c13-12(14,15)11-16-9-8(10(21)17-11)18-19-20(9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,16,17,21)
InChI Key:
KKNDKUMPPJBEQT-UHFFFAOYSA-N
SMILES:
Oc1nc(nc2c1nnn2Cc1ccccc1)C(F)(F)F
Properties
Complexity:
447
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
295.068g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
295.225g/mol
Monoisotopic Mass:
295.068g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
72.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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