Chemical ID: 6579416

c1ccc(cc1)n2c(nnc2SCc3c(cccc3Cl)F)c4ccncc4
Chemical ID:
6579416
Name [?]:
4-[5-[(2-chloro-6-fluoro-phenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
SMILES [?]:
c1ccc(cc1)n2c(nnc2SCc3c(cccc3Cl)F)c4ccncc4
InChi [?]:
InChI=1/C20H14ClFN4S/c21-17-7-4-8-18(22)16(17)13-27-20-25-24-19(14-9-11-23-12-10-14)26(20)15-5-2-1-3-6-15/h1-12H,13H2
InChi Info:
AuxInfo=1/0/N:1,2,6,17,3,5,18,16,23,27,24,26,13,22,4,14,19,15,8,11,20,21,25,9,10,7,12/E:(2,3)(5,6)(9,10)(11,12)/rA:27nCCCCCCNCNNCSCCCCCCCClFCCCNCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s11;s12;s13;s14;d15;s16;d17;d14s18;s19;s15;s8;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H14ClFN4S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:11.6516
Area:580.699
Solvation:-2.86585
Coulombic:-23.4106
Bond Count [?]
All:30
Single:19
Double:11
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:396.869
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:6.6
LogP (Chemaxon):4.96

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