Chemical ID: 7289235

CCn1c(nnc1SCC(=O)N(C)Cc2ccc(cc2)OC)c3ccc(cc3Cl)Cl
Chemical ID:
7289235
Name [?]:
2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)N(C)Cc2ccc(cc2)OC)c3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C21H22Cl2N4O2S/c1-4-27-20(17-10-7-15(22)11-18(17)23)24-25-21(27)30-13-19(28)26(2)12-14-5-8-16(29-3)9-6-14/h5-11H,4,12-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,13,22,2,16,20,25,17,19,24,27,14,9,15,26,18,23,28,10,4,7,30,29,5,6,12,3,11,21,8/E:(5,6)(8,9)/rA:30nCCNCNNCSCCONCCCCCCCCOCCCCCCCClCl/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s12;s14;s15;d16;s17;d18;d15s19;s18;s21;s4;s23;d24;s25;d26;d23s27;s28;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H22Cl2N4O2S
All Atoms:52
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:12.8817
Area:693.437
Solvation:-4.45421
Coulombic:-37.2723
Bond Count [?]
All:32
Single:23
Double:9
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:465.397
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:6.4
LogP (Chemaxon):4.29

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