Chemical ID: 4466109

CCn1c(nnc1SCC(=O)Nc2cccc(c2)C(F)(F)F)c3ccc(cc3)C
Chemical ID:
4466109
Name [?]:
2-[[4-ethyl-5-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2cccc(c2)C(F)(F)F)c3ccc(cc3)C
InChi [?]:
InChI=1/C20H19F3N4OS/c1-3-27-18(14-9-7-13(2)8-10-14)25-26-19(27)29-12-17(28)24-16-6-4-5-15(11-16)20(21,22)23/h4-11H,3,12H2,1-2H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,29,2,15,16,14,25,27,24,28,18,9,26,23,17,13,10,4,7,19,20,21,22,12,5,6,3,11,8/E:(7,8)(9,10)(21,22,23)/rA:29nCCNCNNCSCCONCCCCCCCFFFCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s19;s19;s19;s4;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H19F3N4OS
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:11.9892
Area:619.7
Solvation:-3.50329
Coulombic:-52.6441
Bond Count [?]
All:31
Single:22
Double:9
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:420.452
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:6.32
LogP (Chemaxon):4.99

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