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Chemical ID: 5319183
Chemical ID:
5319183
Name [?]:
2-[(5-benzofuran-2-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccc(cc2)Br)c3cc4ccccc4o3
InChi [?]:
InChI=1/C20H17BrN4O2S/c1-2-25-19(17-11-13-5-3-4-6-16(13)27-17)23-24-20(25)28-12-18(26)22-15-9-7-14(21)8-10-15/h3-11H,2,12H2,1H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,2,24,25,23,26,15,17,14,18,21,9,22,16,13,27,20,10,4,7,19,12,5,6,3,11,28,8/E:(7,8)(9,10)/rA:28nCCNCNNCSCCONCCCCCCBrCCCCCCCCO/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;s4;d20;s21;s22;d23;s24;d25;d22s26;s20s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17BrN4O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6179 |
Area: | 632.719 |
Solvation: | -3.20006 |
Coulombic: | -42.438 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 457.345 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.81 |
LogP (Chemaxon): | 4.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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