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Chemical ID: 4878972
Chemical ID:
4878972
Name [?]:
2-[[4-ethyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)-ethanone
SMILES [?]:
CCn1c(nnc1SCC(=O)c2ccc(cc2)c3ccccc3)c4cccnc4
InChi [?]:
InChI=1/C23H20N4OS/c1-2-27-22(20-9-6-14-24-15-20)25-26-23(27)29-16-21(28)19-12-10-18(11-13-19)17-7-4-3-5-8-17/h3-15H,2,16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,21,20,22,26,19,23,25,14,16,13,17,27,29,9,18,15,12,24,10,4,7,28,5,6,3,11,8/E:(4,5)(7,8)(10,11)(12,13)/rA:29nCCNCNNCSCCOCCCCCCCCCCCCCCCCNC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s18;d19;s20;d21;d18s22;s4;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20N4OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3726 |
Area: | 637.798 |
Solvation: | -3.57235 |
Coulombic: | -27.5079 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 400.497 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 6.23 |
LogP (Chemaxon): | 3.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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