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Chemical ID: 3954242
Chemical ID:
3954242
Name [?]:
2-[(5-benzo[1,3]dioxol-5-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1-piperidyl)-ethanone
SMILES [?]:
CCn1c(nnc1SCC(=O)N2CCCCC2C)c3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C19H24N4O3S/c1-3-22-18(14-7-8-15-16(10-14)26-12-25-15)20-21-19(22)27-11-17(24)23-9-5-4-6-13(23)2/h7-8,10,13H,3-6,9,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,18,2,15,14,16,20,21,13,24,9,26,17,19,22,23,10,4,7,5,6,3,12,11,27,25,8/rA:27cCCNCNNCSCCONCCCCCCCCCCCCOCO/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s14;s15;s12s16;s17;s4;s19;d20;s21;d22;d19s23;s23;s25;s22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H24N4O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.8828 |
Area: | 591.153 |
Solvation: | -3.89602 |
Coulombic: | -44.5686 |
Bond Count [?]
All: | 30 |
Single: | 24 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 388.485 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.61 |
LogP (Chemaxon): | 2.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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