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Chemical ID: 5452611
Chemical ID:
5452611
Name [?]:
2-[[4-ethyl-5-(7-methoxybenzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-ethanone
SMILES [?]:
CCn1c(nnc1SCC(=O)c2ccccc2)c3cc4cccc(c4o3)OC
InChi [?]:
InChI=1/C21H19N3O3S/c1-3-24-20(18-12-15-10-7-11-17(26-2)19(15)27-18)22-23-21(24)28-13-16(25)14-8-5-4-6-9-14/h4-12H,3,13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,2,15,14,16,22,13,17,21,23,19,9,12,20,10,24,18,25,4,7,5,6,3,11,27,26,8/E:(5,6)(8,9)/rA:28nCCNCNNCSCCOCCCCCCCCCCCCCCOOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s4;d18;s19;s20;d21;s22;d23;d20s24;s18s25;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19N3O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6006 |
Area: | 617.003 |
Solvation: | -4.82448 |
Coulombic: | -37.9709 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 393.46 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.51 |
LogP (Chemaxon): | 3.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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