6-{[4-(BENZYLIDENEAMINO)-5-PHENYL-4H-1,2,4-TRIAZOL-3-YLTHIO]METHYL}-N2-O-TOLYL-1,3,5-TRIAZINE-2,4-DIAMINE

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key NQQLQAWWZSAUQD-LQKURTRISA-N
Smiles Cc1ccccc1Nc2nc(N)nc(CSc3nnc(c4ccccc4)n3\N=C\c5ccccc5)n2
InChI
InChI=1S/C26H23N9S/c1-18-10-8-9-15-21(18)29-25-31-22(30-24(27)32-25)17-36-26-34-33-23(20-13-6-3-7-14-20)35(26)28-16-19-11-4-2-5-12-19/h2-16H,17H2,1H3,(H3,27,29,30,31,32)/b28-16+

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H23N9S
Molecular Weight 493.59
AlogP 5.97
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 145.08
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 36.0

Cross References

Resources Reference
ChEMBL CHEMBL2236099
PubChem 76311664
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