Chemical ID: 4467513

CCn1c(nnc1SCC(=O)c2ccccc2)c3cccnc3
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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