General Information of the Compound
| Compound ID |
CP0014660
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| Compound Name |
N-(2-aminophenyl)-5-[1-[2-(3-nitrophenyl)ethyl]triazol-4-yl]thiophene-2-carboxamide
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| Structure |
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| Formula |
C21H18N6O3S
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| Molecular Weight |
434.481
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| Canonical SMILES |
Nc1ccccc1NC(=O)c1ccc(s1)-c1cn(CCc2cccc(c2)[N+]([O-])=O)nn1
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| InChI |
InChI=1S/C21H18N6O3S/c22-16-6-1-2-7-17(16)23-21(28)20-9-8-19(31-20)18-13-26(25-24-18)11-10-14-4-3-5-15(12-14)27(29)30/h1-9,12-13H,10-11,22H2,(H,23,28)
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| InChIKey |
AXAUXMXVFLCQQK-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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