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Chemical ID: 5926168
Chemical ID:
5926168
Name [?]:
1-(4-methyl-1-piperidyl)-4-[[4-(m-tolyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
SMILES [?]:
Cc1cccc(c1)n2c(nnc2SCCCC(=O)N3CCC(CC3)C)c4ccccc4
InChi [?]:
InChI=1/C25H30N4OS/c1-19-13-15-28(16-14-19)23(30)12-7-17-31-25-27-26-24(21-9-4-3-5-10-21)29(25)22-11-6-8-20(2)18-22/h3-6,8-11,18-19H,7,12-17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:25,1,29,28,30,4,15,3,27,31,5,16,21,23,20,24,14,7,22,2,26,6,17,9,12,10,11,19,8,18,13/E:(4,5)(9,10)(13,14)(15,16)/rA:31nCCCCCCCNCNNCSCCCCONCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;s8d11;s12;s13;s14;s15;s16;d17;s17;s19;s20;s21;s22;s19s23;s22;s9;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H30N4OS |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.613 |
Area: | 691.521 |
Solvation: | -2.67497 |
Coulombic: | -31.3981 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 434.598 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 7.2 |
LogP (Chemaxon): | 4.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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