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330808-88-3 | 2-[2-Ethoxy-5-[(4-ethyl-1-piperazinyl)sulfonyl]phenyl]-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one,hydrochloride, hydrate (1:1:3)
CAS No: 330808-88-3 Catalog No: AG003ACS MDL No:MFCD08458876
Product Description
Catalog Number:
AG003ACS
Chemical Name:
2-[2-Ethoxy-5-[(4-ethyl-1-piperazinyl)sulfonyl]phenyl]-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one,hydrochloride, hydrate (1:1:3)
CAS Number:
330808-88-3
Molecular Formula:
C23H39ClN6O7S
Molecular Weight:
579.1098
MDL Number:
MFCD08458876
IUPAC Name:
2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;trihydrate;hydrochloride
InChI:
InChI=1S/C23H32N6O4S.ClH.3H2O/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28;;;;/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30);1H;3*1H2
InChI Key:
FBCDRHDULQYRTB-UHFFFAOYSA-N
SMILES:
CCOc1ccc(cc1c1nc(=O)c2n([nH]1)c(CCC)nc2C)S(=O)(=O)N1CCN(CC1)CC.Cl.O.O.O
UNII:
5M8S2CU0TS
Properties
Complexity:
854
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
5
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
578.229g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
579.11g/mol
Monoisotopic Mass:
578.229g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
121A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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