Chemical ID: 5452611

CCn1c(nnc1SCC(=O)c2ccccc2)c3cc4cccc(c4o3)OC
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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