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Chemical ID: 3842539
Chemical ID:
3842539
Name [?]:
2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthyl)acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2cccc3c2cccc3)c4ccccc4Br
InChi [?]:
InChI=1/C22H19BrN4OS/c1-2-27-21(17-11-5-6-12-18(17)23)25-26-22(27)29-14-20(28)24-19-13-7-9-15-8-3-4-10-16(15)19/h3-13H,2,14H2,1H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,2,21,20,25,26,15,22,16,19,24,27,14,9,17,18,23,28,13,10,4,7,29,12,5,6,3,11,8/rA:29nCCNCNNCSCCONCCCCCCCCCCCCCCCCBr/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;d19;s20;s17d21;s4;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19BrN4OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8052 |
Area: | 632.403 |
Solvation: | -3.0049 |
Coulombic: | -35.5026 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 467.383 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 7.02 |
LogP (Chemaxon): | 5.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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