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Chemical ID: 5307908
Chemical ID:
5307908
Name [?]:
2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(m-tolyl)acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2cccc(c2)C)c3cccc(c3)OC
InChi [?]:
InChI=1/C20H22N4O2S/c1-4-24-19(15-8-6-10-17(12-15)26-3)22-23-20(24)27-13-18(25)21-16-9-5-7-14(2)11-16/h5-12H,4,13H2,1-3H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,19,27,2,15,22,16,21,14,23,18,25,9,17,20,13,24,10,4,7,12,5,6,3,11,26,8/rA:27nCCNCNNCSCCONCCCCCCCCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s4;s20;d21;s22;d23;d20s24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N4O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1136 |
Area: | 614.087 |
Solvation: | -4.23857 |
Coulombic: | -40.5809 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 382.48 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.31 |
LogP (Chemaxon): | 3.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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