Chemical ID: 5306826

Cn1c(nnc1SCC(=O)c2ccc(cc2)F)c3ccc(cc3)Cl
Chemical ID:
5306826
Name [?]:
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)-ethanone
SMILES [?]:
Cn1c(nnc1SCC(=O)c2ccc(cc2)F)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C17H13ClFN3OS/c1-22-16(12-2-6-13(18)7-3-12)20-21-17(22)24-10-15(23)11-4-8-14(19)9-5-11/h2-9H,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,19,23,12,16,20,22,13,15,8,11,18,21,14,9,3,6,24,17,4,5,2,10,7/E:(2,3)(4,5)(6,7)(8,9)/rA:24nCNCNNCSCCOCCCCCCFCCCCCCCl/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;s3;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H13ClFN3OS
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:10.2504
Area:558.582
Solvation:-3.71417
Coulombic:-25.6601
Bond Count [?]
All:26
Single:17
Double:9
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:361.822
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:5.9
LogP (Chemaxon):3.94

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