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Chemical ID: 5329727
Chemical ID:
5329727
Name [?]:
2-[(5-benzyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)-acetamide
SMILES [?]:
CCOc1ccc(cc1)NC(=O)CSc2[nH]c(nn2)Cc3ccccc3
InChi [?]:
InChI=1/C19H20N4O2S/c1-2-25-16-10-8-15(9-11-16)20-18(24)13-26-19-21-17(22-23-19)12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,20,24)(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,24,23,25,22,26,6,8,5,9,20,13,21,7,4,17,11,15,10,16,18,19,12,3,14/E:(4,5)(6,7)(8,9)(10,11)/rA:26nCCOCCCCCCNCOCSCNCNNCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;s15;s16;d17;d15s18;s17;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N4O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9397 |
Area: | 612.718 |
Solvation: | -4.37819 |
Coulombic: | -44.1488 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 368.454 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.38 |
LogP (Chemaxon): | 2.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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