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Chemical ID: 5650885
Chemical ID:
5650885
Name [?]:
3-(4-ethylphenyl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4H-1,2,4-triazole
SMILES [?]:
CCc1ccc(cc1)c2[nH]c(nn2)SCCOc3ccc(cc3)OC
InChi [?]:
InChI=1/C19H21N3O2S/c1-3-14-4-6-15(7-5-14)18-20-19(22-21-18)25-13-12-24-17-10-8-16(23-2)9-11-17/h4-11H,3,12-13H2,1-2H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,25,2,4,8,5,7,20,22,19,23,16,15,3,6,21,18,9,11,10,13,12,24,17,14/E:(4,5)(6,7)(8,9)(10,11)/rA:25nCCCCCCCCCNCNNSCCOCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;d9s12;s11;s14;s15;s16;s17;s18;d19;s20;d21;d18s22;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21N3O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2114 |
Area: | 602.979 |
Solvation: | -3.86308 |
Coulombic: | -33.7151 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 355.455 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.23 |
LogP (Chemaxon): | 4.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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