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Chemical ID: 6170288
Chemical ID:
6170288
Name [?]:
4-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
SMILES [?]:
CCOc1ccc(cc1)n2c(nnc2SCc3ccc(cc3)F)c4ccccc4
InChi [?]:
InChI=1/C23H20FN3OS/c1-2-28-21-14-12-20(13-15-21)27-22(18-6-4-3-5-7-18)25-26-23(27)29-16-17-8-10-19(24)11-9-17/h3-15H,2,16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,27,26,28,25,29,18,22,19,21,6,8,5,9,16,17,24,20,7,4,11,14,23,12,13,10,3,15/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:29nCCOCCCCCCNCNNCSCCCCCCCFCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;s10d13;s14;s15;s16;s17;d18;s19;d20;d17s21;s20;s11;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20FN3OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9849 |
Area: | 625.972 |
Solvation: | -3.66444 |
Coulombic: | -27.2245 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 405.489 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 7.57 |
LogP (Chemaxon): | 5.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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