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Chemical ID: 5297174
Chemical ID:
5297174
Name [?]:
2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2cccc(c2)F)COc3ccccc3
InChi [?]:
InChI=1/C19H19FN4O2S/c1-2-24-17(12-26-16-9-4-3-5-10-16)22-23-19(24)27-13-18(25)21-15-8-6-7-14(20)11-15/h3-11H,2,12-13H2,1H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,2,25,24,26,15,16,14,23,27,18,20,9,17,13,22,4,10,7,19,12,5,6,3,11,21,8/E:(4,5)(9,10)/rA:27nCCNCNNCSCCONCCCCCCFCOCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s4;s20;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19FN4O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1837 |
Area: | 610.908 |
Solvation: | -5.08897 |
Coulombic: | -44.2749 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 386.444 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.8 |
LogP (Chemaxon): | 3.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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