ChemDB: Chemical Search
Download
Chemical ID: 7328273
Chemical ID:
7328273
Name [?]:
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)NCc2ccc(cc2)OC)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C20H21ClN4O2S/c1-3-25-19(15-6-8-16(21)9-7-15)23-24-20(25)28-13-18(26)22-12-14-4-10-17(27-2)11-5-14/h4-11H,3,12-13H2,1-2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,21,2,15,19,23,27,24,26,16,18,13,9,14,22,25,17,10,4,7,28,12,5,6,3,11,20,8/E:(4,5)(6,7)(8,9)(10,11)/rA:28nCCNCNNCSCCONCCCCCCCOCCCCCCCCl/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s17;s20;s4;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21ClN4O2S |
All Atoms: | 49 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3907 |
Area: | 661.806 |
Solvation: | -4.15444 |
Coulombic: | -42.2586 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 416.925 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.63 |
LogP (Chemaxon): | 3.52 |
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 |
---|