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831218-53-2 | 1,2,4-Triazine, 2,5-dihydro-3-phenyl-5-[(phenylsulfonyl)methylene]-
CAS No: 831218-53-2 Catalog No: AG004WB7 MDL No:
Product Description
Catalog Number:
AG004WB7
Chemical Name:
1,2,4-Triazine, 2,5-dihydro-3-phenyl-5-[(phenylsulfonyl)methylene]-
CAS Number:
831218-53-2
Molecular Formula:
C16H13N3O2S
Molecular Weight:
311.3583
IUPAC Name:
5-(benzenesulfonylmethylidene)-3-phenyl-2H-1,2,4-triazine
InChI:
InChI=1S/C16H13N3O2S/c20-22(21,15-9-5-2-6-10-15)12-14-11-17-19-16(18-14)13-7-3-1-4-8-13/h1-12H,(H,18,19)
InChI Key:
HNVNYOQBWUSSFP-UHFFFAOYSA-N
SMILES:
O=S(=O)(c1ccccc1)C=c1cn[nH]c(n1)c1ccccc1
Properties
Complexity:
575
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
311.073g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
311.359g/mol
Monoisotopic Mass:
311.073g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
79.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.9
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