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Chemical ID: 5543120
Chemical ID:
5543120
Name [?]:
1-(2,6-dimethyl-1-piperidyl)-2-[[4-(4-ethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILES [?]:
CCc1ccc(cc1)n2c(nnc2SCC(=O)N3C(CCCC3C)C)C
InChi [?]:
InChI=1/C20H28N4OS/c1-5-17-9-11-18(12-10-17)24-16(4)21-22-20(24)26-13-19(25)23-14(2)7-6-8-15(23)3/h9-12,14-15H,5-8,13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,24,25,26,2,21,22,20,4,8,5,7,15,23,19,10,3,6,16,13,11,12,18,9,17,14/E:(2,3)(7,8)(9,10)(11,12)(14,15)/rA:26cCCCCCCCCNCNNCSCCONCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s9d12;s13;s14;s15;d16;s16;s18;s19;s20;s21;s18s22;s23;s19;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H28N4OS |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.3173 |
Area: | 588.044 |
Solvation: | -2.38384 |
Coulombic: | -28.3464 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 372.529 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.64 |
LogP (Chemaxon): | 3.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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