Chemical ID: 7385876

CCOc1ccc(cc1)n2c(nnc2SCc3cccc(c3)F)c4ccc(cc4)OC
Chemical ID:
7385876
Name [?]:
4-(4-ethoxyphenyl)-3-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole
SMILES [?]:
CCOc1ccc(cc1)n2c(nnc2SCc3cccc(c3)F)c4ccc(cc4)OC
InChi [?]:
InChI=1/C24H22FN3O2S/c1-3-30-22-13-9-20(10-14-22)28-23(18-7-11-21(29-2)12-8-18)26-27-24(28)31-16-17-5-4-6-19(25)15-17/h4-15H,3,16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,2,19,18,20,25,29,6,8,26,28,5,9,22,16,17,24,21,7,27,4,11,14,23,12,13,10,30,3,15/E:(7,8)(9,10)(11,12)(13,14)/rA:31nCCOCCCCCCNCNNCSCCCCCCCFCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;s10d13;s14;s15;s16;s17;d18;s19;d20;d17s21;s21;s11;s24;d25;s26;d27;d24s28;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H22FN3O2S
All Atoms:53
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:11.5766
Area:664.439
Solvation:-5.03435
Coulombic:-33.2447
Bond Count [?]
All:34
Single:23
Double:11
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:435.515
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:7.48
LogP (Chemaxon):5.59

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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