1-(5-PHENYL-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 HRWGUXHGYJWCOQ-UHFFFAOYSA-N
Smiles OC1(CCCCC1)c2nnc([nH]2)c3ccccc3
InChI
InChI=1S/C14H17N3O/c18-14(9-5-2-6-10-14)13-15-12(16-17-13)11-7-3-1-4-8-11/h1,3-4,7-8,18H,2,5-6,9-10H2,(H,15,16,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H17N3O
Molecular Weight 243.3
AlogP 2.64
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 61.8
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 18.0

Cross References

Resources Reference
ChEMBL CHEMBL2281841
PubChem 71597032
CONTENTS