SODIUM 4-[[4-CHLORO-6-(METHYLANILINO)-1,3,5-TRIAZIN-2-YL]AMINO]-2-[[1-(2-CHLOROPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]BENZENESULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key WVXPJDZQOMWFCK-UHFFFAOYSA-M
Smiles [Na+].O=C1N(N=C(C)C1N=NC2=CC(=CC=C2S(=O)(=O)[O-])NC3=NC(Cl)=NC(=N3)NC=4C=CC=CC4C)C=5C=CC=CC5Cl
InChI
InChI=1/C26H21Cl2N9O4S.Na/c1-14-7-3-5-9-18(14)30-26-32-24(28)31-25(33-26)29-16-11-12-21(42(39,40)41)19(13-16)34-35-22-15(2)36-37(23(22)38)20-10-6-4-8-17(20)27;/h3-13,22H,1-2H3,(H,39,40,41)(H2,29,30,31,32,33);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H21Cl2N9O4S
Molecular Weight 647.06
AlogP 1.6
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 183.78
Heavy Atoms 43.0

Cross References

Resources Reference
CAS NUMBER 73384-78-8
NORMAN SUSDAT
CONTENTS