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Chemical ID: 4467513
Chemical ID:
4467513
Name [?]:
2-[[4-ethyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-ethanone
SMILES [?]:
CCn1c(nnc1SCC(=O)c2ccccc2)c3cccnc3
InChi [?]:
InChI=1/C17H16N4OS/c1-2-21-16(14-9-6-10-18-11-14)19-20-17(21)23-12-15(22)13-7-4-3-5-8-13/h3-11H,2,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,15,14,16,20,13,17,19,21,23,9,12,18,10,4,7,22,5,6,3,11,8/E:(4,5)(7,8)/rA:23nCCNCNNCSCCOCCCCCCCCCCNC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s4;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16N4OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2258 |
Area: | 535.99 |
Solvation: | -3.17399 |
Coulombic: | -26.141 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 324.401 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.29 |
LogP (Chemaxon): | 2.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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