TRIAZINATE

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII DD99Y262WC

Structure

InChI Key WJHBDAIAIDOONY-UHFFFAOYSA-N
Smiles CC[S](O)(=O)=O.CN(C)C(=O)c1cccc(COc2ccc(cc2Cl)N3C(=NC(=NC3(C)C)N)N)c1
InChI
InChI=1S/C21H25ClN6O2/c1-21(2)26-19(23)25-20(24)28(21)15-8-9-17(16(22)11-15)30-12-13-6-5-7-14(10-13)18(29)27(3)4/h5-11H,12H2,1-4H3,(H4,23,24,25,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H25Cl1N6O2
Molecular Weight 428.17
AlogP 3.23
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 104.54
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 41191-04-2
NORMAN SUSDAT
FDA SRS DD99Y262WC
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