Chemical ID: 5305314

CCn1c(nnc1SCC(=O)Nc2ccc(cc2C)Cl)COc3ccc(cc3)Cl
Chemical ID:
5305314
Name [?]:
N-(4-chloro-2-methyl-phenyl)-2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccc(cc2C)Cl)COc3ccc(cc3)Cl
InChi [?]:
InChI=1/C20H20Cl2N4O2S/c1-3-26-18(11-28-16-7-4-14(21)5-8-16)24-25-20(26)29-12-19(27)23-17-9-6-15(22)10-13(17)2/h4-10H,3,11-12H2,1-2H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,19,2,25,27,15,24,28,14,17,21,9,18,26,16,23,13,4,10,7,29,20,12,5,6,3,11,22,8/E:(4,5)(7,8)/rA:29nCCNCNNCSCCONCCCCCCCClCOCCCCCCCl/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s16;s4;s21;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H20Cl2N4O2S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:13.0445
Area:692.642
Solvation:-4.27153
Coulombic:-41.1822
Bond Count [?]
All:31
Single:22
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:451.37
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:6.11
LogP (Chemaxon):3.99

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