ChemDB: Chemical Search
Download
Chemical ID: 4243346
Chemical ID:
4243346
Name [?]:
2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(o-tolyl)acetamide
SMILES [?]:
CCc1[nH]c(nn1)SCC(=O)Nc2ccccc2C
InChi [?]:
InChI=1/C13H16N4OS/c1-3-11-15-13(17-16-11)19-8-12(18)14-10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3,(H,14,18)(H,15,16,17)
InChi Info:
AuxInfo=1/1/N:1,19,2,16,15,17,14,9,18,13,3,10,5,12,4,7,6,11,8/rA:19nCCCNCNNSCCONCCCCCCC/rB:s1;s2;s3;s4;d5;d3s6;s5;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16N4OS |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.42064 |
Area: | 485.458 |
Solvation: | -2.71582 |
Coulombic: | -36.1251 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 276.358 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.99 |
LogP (Chemaxon): | 1.49 |
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 |
---|