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Chemical ID: 4362586
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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