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Chemical ID: 5425471
Chemical ID:
5425471
Name [?]:
2-[(4-allyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)-acetamide
SMILES [?]:
C=CCn1c(nnc1SCC(=O)Nc2ccc(cc2)Oc3ccccc3)C4CCCCC4
InChi [?]:
InChI=1/C25H28N4O2S/c1-2-17-29-24(19-9-5-3-6-10-19)27-28-25(29)32-18-23(30)26-20-13-15-22(16-14-20)31-21-11-7-4-8-12-21/h2,4,7-8,11-16,19H,1,3,5-6,9-10,17-18H2,(H,26,30)
InChi Info:
AuxInfo=1/1/N:1,2,30,24,29,31,23,25,28,32,22,26,15,19,16,18,3,10,27,14,21,17,11,5,8,13,6,7,4,12,20,9/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:32nCCCNCNNCSCCONCCCCCCOCCCCCCCCCCCC/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;s20;s21;d22;s23;d24;d21s25;s5;s27;s28;s29;s30;s27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H28N4O2S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.9095 |
Area: | 701.921 |
Solvation: | -3.63851 |
Coulombic: | -43.048 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 448.582 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.82 |
LogP (Chemaxon): | 5.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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