ChemDB: Chemical Search
Download
Chemical ID: 6465228
Chemical ID:
6465228
Name [?]:
2-[(4-methyl-5-phenethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenyl-ethanone
SMILES [?]:
Cn1c(nnc1SCC(=O)c2ccccc2)CCc3ccccc3
InChi [?]:
InChI=1/C19H19N3OS/c1-22-18(13-12-15-8-4-2-5-9-15)20-21-19(22)24-14-17(23)16-10-6-3-7-11-16/h2-11H,12-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,22,14,21,23,13,15,20,24,12,16,18,17,8,19,11,9,3,6,4,5,2,10,7/E:(4,5)(6,7)(8,9)(10,11)/rA:24nCNCNNCSCCOCCCCCCCCCCCCCC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s3;s17;s18;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19N3OS |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3941 |
Area: | 573.56 |
Solvation: | -2.94486 |
Coulombic: | -22.1391 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 337.44 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.1 |
LogP (Chemaxon): | 3.51 |
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 |
---|