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Chemical ID: 5139982
Chemical ID:
5139982
Name [?]:
N-(4-methoxyphenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1ccc(cc1)n2c(nnc2SCC(=O)Nc3ccc(cc3)OC)C
InChi [?]:
InChI=1/C19H20N4O2S/c1-13-4-8-16(9-5-13)23-14(2)21-22-19(23)26-12-18(24)20-15-6-10-17(25-3)11-7-15/h4-11H,12H2,1-3H3,(H,20,24)
InChi Info:
AuxInfo=1/1/N:1,26,25,3,7,19,23,4,6,20,22,14,2,9,18,5,21,15,12,17,10,11,8,16,24,13/E:(4,5)(6,7)(8,9)(10,11)/rA:26nCCCCCCCNCNNCSCCONCCCCCCOCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s21;s24;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N4O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6726 |
Area: | 593.937 |
Solvation: | -4.17578 |
Coulombic: | -38.631 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 368.454 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.73 |
LogP (Chemaxon): | 2.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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