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99793-75-6 | 1-(4-CHLOROPHENYL)-5-(4-FLUOROPHENYL)-3-(METHYLSULFONYL)-1H-1,2,4-TRIAZOLE
CAS No: 99793-75-6 Catalog No: AG003W1V MDL No:
Product Description
Catalog Number:
AG003W1V
Chemical Name:
1-(4-CHLOROPHENYL)-5-(4-FLUOROPHENYL)-3-(METHYLSULFONYL)-1H-1,2,4-TRIAZOLE
CAS Number:
99793-75-6
Molecular Formula:
C15H11ClFN3O2S
Molecular Weight:
351.7831
IUPAC Name:
1-(4-chlorophenyl)-5-(4-fluorophenyl)-3-methylsulfonyl-1,2,4-triazole
InChI:
InChI=1S/C15H11ClFN3O2S/c1-23(21,22)15-18-14(10-2-6-12(17)7-3-10)20(19-15)13-8-4-11(16)5-9-13/h2-9H,1H3
InChI Key:
KBJBRSGQEKVZTE-UHFFFAOYSA-N
SMILES:
Fc1ccc(cc1)c1nc(nn1c1ccc(cc1)Cl)S(=O)(=O)C
Properties
Complexity:
499
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
351.024g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
351.78g/mol
Monoisotopic Mass:
351.024g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
73.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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