ChemDB: Chemical Search
Download
Chemical ID: 5438356
Chemical ID:
5438356
Name [?]:
N-benzyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-isopropyl-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)N(Cc2ccccc2)C(C)C)c3ccccc3
InChi [?]:
InChI=1/C22H26N4OS/c1-4-25-21(19-13-9-6-10-14-19)23-24-22(25)28-16-20(27)26(17(2)3)15-18-11-7-5-8-12-18/h5-14,17H,4,15-16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,21,22,2,17,26,16,18,25,27,15,19,24,28,13,9,20,14,23,10,4,7,5,6,3,12,11,8/E:(2,3)(7,8)(9,10)(11,12)(13,14)/rA:28nCCNCNNCSCCONCCCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s12;s20;s20;s4;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26N4OS |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9014 |
Area: | 624.222 |
Solvation: | -2.70413 |
Coulombic: | -31.9104 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 394.534 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.12 |
LogP (Chemaxon): | 4.26 |
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 |
---|