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Chemical ID: 5556140
Chemical ID:
5556140
Name [?]:
N-cyclohexyl-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)NC2CCCCC2)Cc3ccc(cc3)OC
InChi [?]:
InChI=1/C20H28N4O2S/c1-3-24-18(13-15-9-11-17(26-2)12-10-15)22-23-20(24)27-14-19(25)21-16-7-5-4-6-8-16/h9-12,16H,3-8,13-14H2,1-2H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,27,2,16,15,17,14,18,21,25,22,24,19,9,20,13,23,4,10,7,12,5,6,3,11,26,8/E:(5,6)(7,8)(9,10)(11,12)/rA:27nCCNCNNCSCCONCCCCCCCCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s14;s15;s16;s13s17;s4;s19;s20;d21;s22;d23;d20s24;s23;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H28N4O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5969 |
Area: | 633.108 |
Solvation: | -4.2308 |
Coulombic: | -40.1925 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 6 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 388.528 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.94 |
LogP (Chemaxon): | 2.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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