Chemical ID: 4362586

c1ccc(cc1)n2c(nnc2SCc3cccc(c3)F)c4cccc(c4)F
Chemical ID:
4362586
Name [?]:
3-(3-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILES [?]:
c1ccc(cc1)n2c(nnc2SCc3cccc(c3)F)c4cccc(c4)F
InChi [?]:
InChI=1/C21H15F2N3S/c22-17-8-4-6-15(12-17)14-27-21-25-24-20(16-7-5-9-18(23)13-16)26(21)19-10-2-1-3-11-19/h1-13H,14H2
InChi Info:
AuxInfo=1/0/N:1,2,6,16,23,15,22,17,24,3,5,19,26,13,14,21,18,25,4,8,11,20,27,9,10,7,12/E:(2,3)(10,11)/rA:27nCCCCCCNCNNCSCCCCCCCFCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s11;s12;s13;s14;d15;s16;d17;d14s18;s18;s8;s21;d22;s23;d24;d21s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H15F2N3S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:10.9546
Area:566.933
Solvation:-3.21873
Coulombic:-23.6263
Bond Count [?]
All:30
Single:19
Double:11
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:379.427
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:7.39
LogP (Chemaxon):5.89

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Descriptor Annotations

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