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Chemical ID: 3954243
Chemical ID:
3954243
Name [?]:
2-[(5-benzo[1,3]dioxol-5-yl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-1-piperidyl)-ethanone
SMILES [?]:
CC1CCN(CC1)C(=O)CSc2nnc(n2C)c3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C18H22N4O3S/c1-12-5-7-22(8-6-12)16(23)10-26-18-20-19-17(21(18)2)13-3-4-14-15(9-13)25-11-24-14/h3-4,9,12H,5-8,10-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,17,19,20,3,7,4,6,23,10,25,2,18,21,22,8,15,12,14,13,16,5,9,26,24,11/E:(5,6)(7,8)/rA:26nCCCCNCCCOCSCNNCNCCCCCCCOCO/rB:s1;s2;s3;s4;s5;s2s6;s5;d8;s8;s10;s11;d12;s13;d14;s12s15;s16;s15;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: | 10.4731 |
Area: | 584.297 |
Solvation: | -4.13429 |
Coulombic: | -44.3815 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 374.458 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.24 |
LogP (Chemaxon): | 2.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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