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Chemical ID: 5582009
Chemical ID:
5582009
Name [?]:
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(3-methoxyphenyl)-4-methyl-1,2,4-triazole
SMILES [?]:
Cn1c(nnc1SCCOc2ccc(cc2)Cl)c3cccc(c3)OC
InChi [?]:
InChI=1/C18H18ClN3O2S/c1-22-17(13-4-3-5-16(12-13)23-2)20-21-18(22)25-11-10-24-15-8-6-14(19)7-9-15/h3-9,12H,10-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,20,19,21,13,15,12,16,9,8,23,18,14,11,22,3,6,17,4,5,2,24,10,7/E:(6,7)(8,9)/rA:25nCNCNNCSCCOCCCCCCClCCCCCCOC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;s3;s18;d19;s20;d21;d18s22;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18ClN3O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8849 |
Area: | 600.649 |
Solvation: | -4.1313 |
Coulombic: | -29.1374 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 375.873 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.26 |
LogP (Chemaxon): | 4.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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