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296772-66-2 | 2-(9H-1,3,4,9-Tetraaza-fluoren-2-ylsulfanyl)-N-(3-trifluoromethyl-phenyl)-acetamide
CAS No: 296772-66-2 Catalog No: AG01EUPD MDL No:
Product Description
Catalog Number:
AG01EUPD
Chemical Name:
2-(9H-1,3,4,9-Tetraaza-fluoren-2-ylsulfanyl)-N-(3-trifluoromethyl-phenyl)-acetamide
CAS Number:
296772-66-2
Molecular Formula:
C18H12F3N5OS
Molecular Weight:
403.3810
IUPAC Name:
2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide
InChI:
InChI=1S/C18H12F3N5OS/c19-18(20,21)10-4-3-5-11(8-10)22-14(27)9-28-17-24-16-15(25-26-17)12-6-1-2-7-13(12)23-16/h1-8H,9H2,(H,22,27)(H,23,24,26)
InChI Key:
PTOOAUVDXYMOSW-UHFFFAOYSA-N
SMILES:
O=C(Nc1cccc(c1)C(F)(F)F)CSc1nnc2c(n1)[nH]c1c2cccc1
Properties
Complexity:
566
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
403.071g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
403.383g/mol
Monoisotopic Mass:
403.071g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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