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Chemical ID: 7385876
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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