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Chemical ID: 6446595
Chemical ID:
6446595
Name [?]:
2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2,6-dimethyl-phenyl)-acetamide
SMILES [?]:
CCCn1c(nnc1SCC(=O)Nc2c(cc(cc2C)Br)C)Cc3ccccc3
InChi [?]:
InChI=1/C22H25BrN4OS/c1-4-10-27-19(13-17-8-6-5-7-9-17)25-26-22(27)29-14-20(28)24-21-15(2)11-18(23)12-16(21)3/h5-9,11-12H,4,10,13-14H2,1-3H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,20,22,2,27,26,28,25,29,3,18,16,23,10,19,15,24,17,5,11,14,8,21,13,6,7,4,12,9/E:(2,3)(6,7)(8,9)(11,12)(15,16)/rA:29nCCCNCNNCSCCONCCCCCCCBrCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s17;s15;s5;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25BrN4OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.7264 |
Area: | 673.05 |
Solvation: | -3.09983 |
Coulombic: | -33.4871 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 473.43 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.37 |
LogP (Chemaxon): | 4.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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