Chemical ID: 5301876

CCn1c(nnc1SCC(=O)c2ccccc2)c3ccccc3
Chemical ID:
5301876
Name [?]:
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenyl-ethanone
SMILES [?]:
CCn1c(nnc1SCC(=O)c2ccccc2)c3ccccc3
InChi [?]:
InChI=1/C18H17N3OS/c1-2-21-17(15-11-7-4-8-12-15)19-20-18(21)23-13-16(22)14-9-5-3-6-10-14/h3-12H,2,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,15,21,14,16,20,22,13,17,19,23,9,12,18,10,4,7,5,6,3,11,8/E:(5,6)(7,8)(9,10)(11,12)/rA:23nCCNCNNCSCCOCCCCCCCCCCCC/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:C18H17N3OS
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:10.7816
Area:535.786
Solvation:-2.61306
Coulombic:-23.4072
Bond Count [?]
All:25
Single:16
Double:9
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:323.413
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:5.54
LogP (Chemaxon):3.62

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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