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Chemical ID: 4111790
Chemical ID:
4111790
Name [?]:
2-[(4-allyl-5-benzofuran-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-bromophenyl)-ethanone
SMILES [?]:
C=CCn1c(nnc1SCC(=O)c2ccc(cc2)Br)c3cc4ccccc4o3
InChi [?]:
InChI=1/C21H16BrN3O2S/c1-2-11-25-20(19-12-15-5-3-4-6-18(15)27-19)23-24-21(25)28-13-17(26)14-7-9-16(22)10-8-14/h2-10,12H,1,11,13H2
InChi Info:
AuxInfo=1/0/N:1,2,24,25,23,26,14,18,15,17,3,21,10,13,22,16,11,27,20,5,8,19,6,7,4,12,28,9/E:(7,8)(9,10)/rA:28nCCCNCNNCSCCOCCCCCCBrCCCCCCCCO/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;s5;d20;s21;s22;d23;s24;d25;d22s26;s20s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H16BrN3O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5323 |
Area: | 624.791 |
Solvation: | -3.08751 |
Coulombic: | -32.4922 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 454.341 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 6.59 |
LogP (Chemaxon): | 5.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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