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Chemical ID: 3954240
Chemical ID:
3954240
Name [?]:
2-[(5-benzo[1,3]dioxol-5-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-piperidyl)ethanone
SMILES [?]:
CCn1c(nnc1SCC(=O)N2CCCCC2)c3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C18H22N4O3S/c1-2-22-17(13-6-7-14-15(10-13)25-12-24-14)19-20-18(22)26-11-16(23)21-8-4-3-5-9-21/h6-7,10H,2-5,8-9,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,15,14,16,19,20,13,17,23,9,25,18,21,22,10,4,7,5,6,12,3,11,26,24,8/E:(4,5)(8,9)/rA:26nCCNCNNCSCCONCCCCCCCCCCCOCO/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s14;s15;s12s16;s4;s18;d19;s20;d21;d18s22;s22;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H22N4O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4462 |
Area: | 579.631 |
Solvation: | -4.04454 |
Coulombic: | -44.405 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 374.458 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.15 |
LogP (Chemaxon): | 2.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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