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89095-48-7 | 1,2,4-Oxadiazole, 5-ethynyl-4,5-dihydro-4-(4-methylphenyl)-3-phenyl-
CAS No: 89095-48-7 Catalog No: AG0040F3 MDL No:
Product Description
Catalog Number:
AG0040F3
Chemical Name:
1,2,4-Oxadiazole, 5-ethynyl-4,5-dihydro-4-(4-methylphenyl)-3-phenyl-
CAS Number:
89095-48-7
Molecular Formula:
C17H14N2O
Molecular Weight:
262.3059
IUPAC Name:
5-ethynyl-4-(4-methylphenyl)-3-phenyl-5H-1,2,4-oxadiazole
InChI:
InChI=1S/C17H14N2O/c1-3-16-19(15-11-9-13(2)10-12-15)17(18-20-16)14-7-5-4-6-8-14/h1,4-12,16H,2H3
InChI Key:
KOBZMZCEPWXKDN-UHFFFAOYSA-N
SMILES:
C#CC1ON=C(N1c1ccc(cc1)C)c1ccccc1
Properties
Complexity:
408
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
262.111g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
262.312g/mol
Monoisotopic Mass:
262.111g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
24.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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