Chemical ID: 6170288

CCOc1ccc(cc1)n2c(nnc2SCc3ccc(cc3)F)c4ccccc4
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

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