4-[(4-AMINO-6-CHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-2-[[4,5-DIHYDRO-3-METHYL-5-OXO-1-(4-SULPHOPHENYL)-1H-PYRAZOL-4-YL]AZO]BENZENESULPHONIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key VEJQKVWMVKTOJJ-UHFFFAOYSA-N
Smiles O=C1N(N=C(C)C1N=NC2=CC(=CC=C2S(=O)(=O)O)NC=3N=C(Cl)N=C(N3)N)C4=CC=C(C=C4)S(=O)(=O)O
InChI
InChI=1/C19H16ClN9O7S2/c1-9-15(16(30)29(28-9)11-3-5-12(6-4-11)37(31,32)33)27-26-13-8-10(2-7-14(13)38(34,35)36)22-19-24-17(20)23-18(21)25-19/h2-8,15H,1H3,(H,31,32,33)(H,34,35,36)(H3,21,22,23,24,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H16ClN9O7S2
Molecular Weight 581.03
AlogP 1.47
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 246.81
Heavy Atoms 38.0

Cross References

Resources Reference
CAS NUMBER 84100-04-9
NORMAN SUSDAT
PubChem 11970789
CONTENTS