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Chemical ID: 5299878
Chemical ID:
5299878
Name [?]:
isopropyl 2-[[5-(2-chlorophenyl)-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILES [?]:
Cc1ccc(cc1)n2c(nnc2SCC(=O)OC(C)C)c3ccccc3Cl
InChi [?]:
InChI=1/C20H20ClN3O2S/c1-13(2)26-18(25)12-27-20-23-22-19(16-6-4-5-7-17(16)21)24(20)15-10-8-14(3)9-11-15/h4-11,13H,12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:19,20,1,23,24,22,25,3,7,4,6,14,18,2,5,21,26,15,9,12,27,10,11,8,16,17,13/E:(1,2)(8,9)(10,11)/rA:27nCCCCCCCNCNNCSCCOOCCCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;d15;s15;s17;s18;s18;s9;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20ClN3O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0254 |
Area: | 622.024 |
Solvation: | -2.5252 |
Coulombic: | -33.3846 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 401.911 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 7.0 |
LogP (Chemaxon): | 4.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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