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Chemical ID: 5298707
Chemical ID:
5298707
Name [?]:
4-(4-ethoxyphenyl)-3-[(3-fluorophenyl)methylsulfanyl]-5-(4-tert-butylphenyl)-1,2,4-triazole
SMILES [?]:
CCOc1ccc(cc1)n2c(nnc2SCc3cccc(c3)F)c4ccc(cc4)C(C)(C)C
InChi [?]:
InChI=1/C27H28FN3OS/c1-5-32-24-15-13-23(14-16-24)31-25(20-9-11-21(12-10-20)27(2,3)4)29-30-26(31)33-18-19-7-6-8-22(28)17-19/h6-17H,5,18H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,31,32,33,2,19,18,20,25,29,26,28,6,8,5,9,22,16,17,24,27,21,7,4,11,14,30,23,12,13,10,3,15/E:(2,3,4)(9,10)(11,12)(13,14)(15,16)/rA:33nCCOCCCCCCNCNNCSCCCCCCCFCCCCCCCCCC/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;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H28FN3OS |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.0532 |
Area: | 708.224 |
Solvation: | -3.65243 |
Coulombic: | -27.8461 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 461.595 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 9.38 |
LogP (Chemaxon): | 7.47 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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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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