Chemical ID: 5304442

COc1ccc(cc1)n2c(nnc2SCc3cccc(c3)Cl)c4cccc(c4)OC
Chemical ID:
5304442
Name [?]:
3-[(3-chlorophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
SMILES [?]:
COc1ccc(cc1)n2c(nnc2SCc3cccc(c3)Cl)c4cccc(c4)OC
InChi [?]:
InChI=1/C23H20ClN3O2S/c1-28-20-11-9-19(10-12-20)27-22(17-6-4-8-21(14-17)29-2)25-26-23(27)30-15-16-5-3-7-18(24)13-16/h3-14H,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,18,25,17,24,19,26,5,7,4,8,21,28,15,16,23,20,6,3,27,10,13,22,11,12,9,2,29,14/E:(9,10)(11,12)/rA:30nCOCCCCCCNCNNCSCCCCCCCClCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s9d12;s13;s14;s15;s16;d17;s18;d19;d16s20;s20;s10;s23;d24;s25;d26;d23s27;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H20ClN3O2S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:12.3876
Area:666.063
Solvation:-4.26392
Coulombic:-30.0789
Bond Count [?]
All:33
Single:22
Double:11
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:437.943
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:7.52
LogP (Chemaxon):5.63

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue