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Chemical ID: 7383065
Chemical ID:
7383065
Name [?]:
N-(3,4-dimethylphenyl)-2-[[5-(phenoxymethyl)-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1ccc(cc1)n2c(nnc2SCC(=O)Nc3ccc(c(c3)C)C)COc4ccccc4
InChi [?]:
InChI=1/C26H26N4O2S/c1-18-9-13-22(14-10-18)30-24(16-32-23-7-5-4-6-8-23)28-29-26(30)33-17-25(31)27-21-12-11-19(2)20(3)15-21/h4-15H,16-17H2,1-3H3,(H,27,31)
InChi Info:
AuxInfo=1/1/N:1,25,24,31,30,32,29,33,3,7,20,19,4,6,23,26,14,2,21,22,18,5,28,9,15,12,17,10,11,8,16,27,13/E:(5,6)(7,8)(9,10)(13,14)/rA:33nCCCCCCCNCNNCSCCONCCCCCCCCCOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s22;s21;s9;s26;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H26N4O2S |
All Atoms: | 59 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.5134 |
Area: | 723.694 |
Solvation: | -4.57901 |
Coulombic: | -41.5431 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 458.576 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 7.09 |
LogP (Chemaxon): | 5.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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