General Information of the Compound
| Compound ID |
CP0465601
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| Compound Name |
4-{[(3-hydroxy-4-methoxyphenyl)methyl](4H-1,2,4-triazol-4-yl)amino}benzonitrile
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| Structure |
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| Formula |
C17H15N5O2
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| Molecular Weight |
321.34
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| Canonical SMILES |
COc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1O
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| InChI |
InChI=1S/C17H15N5O2/c1-24-17-7-4-14(8-16(17)23)10-22(21-11-19-20-12-21)15-5-2-13(9-18)3-6-15/h2-8,11-12,23H,10H2,1H3
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| InChIKey |
CTIOHLLWIGWMII-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