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452941-23-0 | 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1-[3-phenyl-7-(phenylmethylidene)-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]ethan-1-one hydrochloride
CAS No: 452941-23-0 Catalog No: AG01DWFX MDL No:
Product Description
Catalog Number:
AG01DWFX
Chemical Name:
2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1-[3-phenyl-7-(phenylmethylidene)-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]ethan-1-one hydrochloride
CAS Number:
452941-23-0
Molecular Formula:
C25H27ClN4OS
Molecular Weight:
467.0261
IUPAC Name:
1-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethanone;hydrochloride
InChI:
InChI=1S/C25H26N4OS.ClH/c30-22(17-31-25-26-14-15-27-25)29-24(19-10-5-2-6-11-19)21-13-7-12-20(23(21)28-29)16-18-8-3-1-4-9-18;/h1-6,8-11,16,21,24H,7,12-15,17H2,(H,26,27);1H
InChI Key:
FRLNGNVXJPAPFM-UHFFFAOYSA-N
SMILES:
O=C(N1N=C2C(C1c1ccccc1)CCCC2=Cc1ccccc1)CSC1=NCCN1.Cl
Properties
Complexity:
749
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
466.159g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
467.028g/mol
Monoisotopic Mass:
466.159g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
82.4A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
1
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