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Chemical ID: 5819721
Chemical ID:
5819721
Name [?]:
N-(4-bromo-2,6-dimethyl-phenyl)-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2c(cc(cc2C)Br)C)Cc3ccc(cc3)OC
InChi [?]:
InChI=1/C22H25BrN4O2S/c1-5-27-19(12-16-6-8-18(29-4)9-7-16)25-26-22(27)30-13-20(28)24-21-14(2)10-17(23)11-15(21)3/h6-11H,5,12-13H2,1-4H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,19,21,30,2,24,28,25,27,17,15,22,9,18,14,23,16,26,4,10,13,7,20,12,5,6,3,11,29,8/E:(2,3)(6,7)(8,9)(10,11)(14,15)/rA:30nCCNCNNCSCCONCCCCCCCBrCCCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s16;s14;s4;s22;s23;d24;s25;d26;d23s27;s26;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25BrN4O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6293 |
Area: | 686.292 |
Solvation: | -4.52799 |
Coulombic: | -39.224 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 489.43 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.93 |
LogP (Chemaxon): | 3.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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