Chemical ID: 5650885

CCc1ccc(cc1)c2[nH]c(nn2)SCCOc3ccc(cc3)OC
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

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Descriptor Annotations

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