Chemical ID: 5551797

COCCCn1c(nnc1SCC(=O)c2ccc(cc2)F)c3ccc(cc3)Cl
Chemical ID:
5551797
Name [?]:
2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)-ethanone
SMILES [?]:
COCCCn1c(nnc1SCC(=O)c2ccc(cc2)F)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C20H19ClFN3O2S/c1-27-12-2-11-25-19(15-3-7-16(21)8-4-15)23-24-20(25)28-13-18(26)14-5-9-17(22)10-6-14/h3-10H,2,11-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,23,27,16,20,24,26,17,19,5,3,12,15,22,25,18,13,7,10,28,21,8,9,6,14,2,11/E:(3,4)(5,6)(7,8)(9,10)/rA:28nCOCCCNCNNCSCCOCCCCCCFCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s8;s6d9;s10;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s18;s7;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H19ClFN3O2S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:10.7719
Area:647.862
Solvation:-5.42466
Coulombic:-33.1434
Bond Count [?]
All:30
Single:21
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:419.901
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:6.07
LogP (Chemaxon):3.82

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