General Information of the Compound
| Compound ID |
CP0496918
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| Compound Name |
4-{[(4-chloro-3-hydroxyphenyl)methyl](4H-1,2,4-triazol-4-yl)amino}benzonitrile
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| Structure |
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| Formula |
C16H12ClN5O
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| Molecular Weight |
325.759
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| Canonical SMILES |
Oc1cc(CN(c2ccc(cc2)C#N)n2cnnc2)ccc1Cl
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| InChI |
InChI=1S/C16H12ClN5O/c17-15-6-3-13(7-16(15)23)9-22(21-10-19-20-11-21)14-4-1-12(8-18)2-5-14/h1-7,10-11,23H,9H2
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| InChIKey |
MAUQLCBTOGXYQY-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound