Chemical ID: 4878972

CCn1c(nnc1SCC(=O)c2ccc(cc2)c3ccccc3)c4cccnc4
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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