Chemical ID: 6446553

CCn1c(nnc1SCC(=O)Nc2ccc(c(c2)C(F)(F)F)Cl)Cc3ccccc3
Chemical ID:
6446553
Name [?]:
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccc(c(c2)C(F)(F)F)Cl)Cc3ccccc3
InChi [?]:
InChI=1/C20H18ClF3N4OS/c1-2-28-17(10-13-6-4-3-5-7-13)26-27-19(28)30-12-18(29)25-14-8-9-16(21)15(11-14)20(22,23)24/h3-9,11H,2,10,12H2,1H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,2,28,27,29,26,30,14,15,24,18,9,25,13,17,16,4,10,7,19,23,20,21,22,12,5,6,3,11,8/E:(4,5)(6,7)(22,23,24)/rA:30nCCNCNNCSCCONCCCCCCCFFFClCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s19;s19;s19;s16;s4;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H18ClF3N4OS
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:12.3685
Area:651.817
Solvation:-3.92696
Coulombic:-51.0979
Bond Count [?]
All:32
Single:23
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:454.897
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:6.31
LogP (Chemaxon):4.88

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