3,3,5-TRIMETHYL-1-(5-(PYRIDIN-3-YL)-4H-1,2,4-TRIAZOL-3-YL)CYCLOHEXANOL

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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 KACBNLYQQHALQP-UHFFFAOYSA-N
Smiles CC1CC(C)(C)CC(O)(C1)c2nnc([nH]2)c3cccnc3
InChI
InChI=1S/C16H22N4O/c1-11-7-15(2,3)10-16(21,8-11)14-18-13(19-20-14)12-5-4-6-17-9-12/h4-6,9,11,21H,7-8,10H2,1-3H3,(H,18,19,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H22N4O
Molecular Weight 286.37
AlogP 2.19
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 74.69
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 21.0

Cross References

Resources Reference
ChEMBL CHEMBL2281849
PubChem 71597421
CONTENTS