ChemDB: Chemical Search
Download
Chemical ID: 7290540
Chemical ID:
7290540
Name [?]:
1-benzo[1,3]dioxol-5-yl-2-[[4-ethyl-5-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILES [?]:
CCn1c(nnc1SCC(=O)c2ccc3c(c2)OCO3)c4cccc(c4)C
InChi [?]:
InChI=1/C20H19N3O3S/c1-3-23-19(15-6-4-5-13(2)9-15)21-22-20(23)27-11-16(24)14-7-8-17-18(10-14)26-12-25-17/h4-10H,3,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,2,23,24,22,13,14,26,17,9,19,25,12,21,10,15,16,4,7,5,6,3,11,20,18,8/rA:27nCCNCNNCSCCOCCCCCCOCOCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;s18;s15s19;s4;s21;d22;s23;d24;d21s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19N3O3S |
All Atoms: | 46 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6426 |
Area: | 598.368 |
Solvation: | -4.31664 |
Coulombic: | -37.4727 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 381.449 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.73 |
LogP (Chemaxon): | 3.77 |
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 |
---|