Chemical ID: 5299878

Cc1ccc(cc1)n2c(nnc2SCC(=O)OC(C)C)c3ccccc3Cl
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

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Descriptor Annotations

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