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Chemical ID: 5657003
Chemical ID:
5657003
Name [?]:
2-[[4-cyclohexyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholino-ethanone
SMILES [?]:
CC(C)(C)c1ccc(cc1)c2nnc(n2C3CCCCC3)SCC(=O)N4CCOCC4
InChi [?]:
InChI=1/C24H34N4O2S/c1-24(2,3)19-11-9-18(10-12-19)22-25-26-23(28(22)20-7-5-4-6-8-20)31-17-21(29)27-13-15-30-16-14-27/h9-12,20H,4-8,13-17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,19,18,20,17,21,7,9,6,10,27,31,28,30,23,8,5,16,24,11,14,2,12,13,26,15,25,29,22/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:31nCCCCCCCCCCCNNCNCCCCCCSCCONCCOCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s12;d13;s11s14;s15;s16;s17;s18;s19;s16s20;s14;s22;s23;d24;s24;s26;s27;s28;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H34N4O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0257 |
Area: | 677.075 |
Solvation: | -3.90114 |
Coulombic: | -38.777 |
Bond Count [?]
All: | 34 |
Single: | 28 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 442.619 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.35 |
LogP (Chemaxon): | 4.25 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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