ChemDB: Chemical Search
Download
Chemical ID: 5319766
Chemical ID:
5319766
Name [?]:
N-(2-bromo-4,5-dimethyl-phenyl)-2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1cccc(c1)OCc2nnc(n2C)SCC(=O)Nc3cc(c(cc3Br)C)C
InChi [?]:
InChI=1/C21H23BrN4O2S/c1-13-6-5-7-16(8-13)28-11-19-24-25-21(26(19)4)29-12-20(27)23-18-10-15(3)14(2)9-17(18)22/h5-10H,11-12H2,1-4H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,28,29,15,4,3,5,7,25,22,9,17,2,24,23,6,26,21,10,18,13,27,20,11,12,14,19,8,16/rA:29nCCCCCCCOCCNNCNCSCCONCCCCCCBrCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;d12;s10s13;s14;s13;s16;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s26;s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23BrN4O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8179 |
Area: | 677.217 |
Solvation: | -4.11257 |
Coulombic: | -40.7348 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 475.403 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.32 |
LogP (Chemaxon): | 4.33 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|