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Chemical ID: 5301876
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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