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Chemical ID: 5308008
Chemical ID:
5308008
Name [?]:
3-[(4-fluorophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
SMILES [?]:
COc1ccc(cc1)n2c(nnc2SCc3ccc(cc3)F)c4cccc(c4)OC
InChi [?]:
InChI=1/C23H20FN3O2S/c1-28-20-12-10-19(11-13-20)27-22(17-4-3-5-21(14-17)29-2)25-26-23(27)30-15-16-6-8-18(24)9-7-16/h3-14H,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,25,24,26,17,21,18,20,5,7,4,8,28,15,16,23,19,6,3,27,10,13,22,11,12,9,2,29,14/E:(6,7)(8,9)(10,11)(12,13)/rA:30nCOCCCCCCNCNNCSCCCCCCCFCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s9d12;s13;s14;s15;s16;d17;s18;d19;d16s20;s19;s10;s23;d24;s25;d26;d23s27;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20FN3O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7859 |
Area: | 636.072 |
Solvation: | -5.11587 |
Coulombic: | -32.9668 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 421.488 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 7.06 |
LogP (Chemaxon): | 5.25 |
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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