ChemDB: Chemical Search
Download
Chemical ID: 4468237
Chemical ID:
4468237
Name [?]:
N-(4-bromo-3-chloro-phenyl)-2-[[4-methyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CC(c1nnc(n1C)SCC(=O)Nc2ccc(c(c2)Cl)Br)Oc3ccccc3
InChi [?]:
InChI=1/C19H18BrClN4O2S/c1-12(27-14-6-4-3-5-7-14)18-23-24-19(25(18)2)28-11-17(26)22-13-8-9-15(20)16(21)10-13/h3-10,12H,11H2,1-2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,8,26,25,27,24,28,15,16,19,10,2,14,23,17,18,11,3,6,21,20,13,4,5,7,12,22,9/E:(4,5)(6,7)/rA:28cCCCNNCNCSCCONCCCCCCClBrOCCCCCC/rB:s1;s2;d3;s4;d5;s3s6;s7;s6;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;s17;s2;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18BrClN4O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.2977 |
Area: | 660.939 |
Solvation: | -4.22582 |
Coulombic: | -41.5157 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 481.795 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.16 |
LogP (Chemaxon): | 4.64 |
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 |
---|