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Chemical ID: 5726252
Chemical ID:
5726252
Name [?]:
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-indolin-1-yl-ethanone
SMILES [?]:
CCn1c(nnc1SCC(=O)N2CCc3c2cccc3)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C20H19ClN4OS/c1-2-24-19(15-7-9-16(21)10-8-15)22-23-20(24)27-13-18(26)25-12-11-14-5-3-4-6-17(14)25/h3-10H,2,11-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,19,18,20,17,22,26,23,25,14,13,9,15,21,24,16,10,4,7,27,5,6,3,12,11,8/E:(7,8)(9,10)/rA:27nCCNCNNCSCCONCCCCCCCCCCCCCCCl/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s14;s12s15;d16;s17;d18;d15s19;s4;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19ClN4OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4079 |
Area: | 603.375 |
Solvation: | -2.67645 |
Coulombic: | -30.1215 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 398.91 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.56 |
LogP (Chemaxon): | 3.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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