ChemDB: Chemical Search
Download
Chemical ID: 6595416
Chemical ID:
6595416
Name [?]:
2-[[4-ethyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(p-tolyl)ethanone
SMILES [?]:
CCn1c(nnc1SCC(=O)c2ccc(cc2)C)c3cccnc3
InChi [?]:
InChI=1/C18H18N4OS/c1-3-22-17(15-5-4-10-19-11-15)20-21-18(22)24-12-16(23)14-8-6-13(2)7-9-14/h4-11H,3,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,18,2,21,20,14,16,13,17,22,24,9,15,12,19,10,4,7,23,5,6,3,11,8/E:(6,7)(8,9)/rA:24nCCNCNNCSCCOCCCCCCCCCCCNC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s4;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N4OS |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7373 |
Area: | 557.16 |
Solvation: | -3.19167 |
Coulombic: | -25.8937 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 338.428 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.72 |
LogP (Chemaxon): | 2.78 |
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 |
---|