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Chemical ID: 5544977
Chemical ID:
5544977
Name [?]:
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2cccc(c2)SC)c3ccc(cc3)OC
InChi [?]:
InChI=1/C20H22N4O2S2/c1-4-24-19(14-8-10-16(26-2)11-9-14)22-23-20(24)28-13-18(25)21-15-6-5-7-17(12-15)27-3/h5-12H,4,13H2,1-3H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,28,20,2,15,14,16,22,26,23,25,18,9,21,13,24,17,10,4,7,12,5,6,3,11,27,19,8/E:(8,9)(10,11)/rA:28nCCNCNNCSCCONCCCCCCSCCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s19;s4;s21;d22;s23;d24;d21s25;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N4O2S2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7 |
Area: | 647.12 |
Solvation: | -4.47803 |
Coulombic: | -41.0632 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 414.546 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.61 |
LogP (Chemaxon): | 4.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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