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Chemical ID: 5164110
Chemical ID:
5164110
Name [?]:
2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(p-tolyl)acetamide
SMILES [?]:
Cc1ccc(cc1)NC(=O)CSc2nnc(n2CCOC)Cc3ccccc3
InChi [?]:
InChI=1/C21H24N4O2S/c1-16-8-10-18(11-9-16)22-20(26)15-28-21-24-23-19(25(21)12-13-27-2)14-17-6-4-3-5-7-17/h3-11H,12-15H2,1-2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,21,26,25,27,24,28,3,7,4,6,18,19,22,11,2,23,5,16,9,13,8,15,14,17,10,20,12/E:(4,5)(6,7)(8,9)(10,11)/rA:28nCCCCCCCNCOCSCNNCNCCOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;s19;s20;s16;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24N4O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6886 |
Area: | 651.326 |
Solvation: | -4.59454 |
Coulombic: | -41.2588 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 396.507 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.59 |
LogP (Chemaxon): | 3.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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