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Chemical ID: 7300136
Chemical ID:
7300136
Name [?]:
N-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1ccc(cc1)n2c(nnc2SCC(=O)NC3CCCCC3)c4ccc(cc4)OC
InChi [?]:
InChI=1/C24H28N4O2S/c1-17-8-12-20(13-9-17)28-23(18-10-14-21(30-2)15-11-18)26-27-24(28)31-16-22(29)25-19-6-4-3-5-7-19/h8-15,19H,3-7,16H2,1-2H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,31,21,20,22,19,23,3,7,25,29,4,6,26,28,14,2,24,18,5,27,15,9,12,17,10,11,8,16,30,13/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:31nCCCCCCCNCNNCSCCONCCCCCCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;d15;s15;s17;s18;s19;s20;s21;s18s22;s9;s24;d25;s26;d27;d24s28;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H28N4O2S |
All Atoms: | 59 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0535 |
Area: | 676.817 |
Solvation: | -3.86693 |
Coulombic: | -42.1819 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 436.571 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.71 |
LogP (Chemaxon): | 4.35 |
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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