ChemDB: Chemical Search
Download
Chemical ID: 5566151
Chemical ID:
5566151
Name [?]:
1-(3,4-dimethoxyphenyl)-2-[[5-(2-furyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILES [?]:
COc1ccc(cc1OC)C(=O)CSc2nnc(n2c3ccccc3)c4ccco4
InChi [?]:
InChI=1/C22H19N3O4S/c1-27-18-11-10-15(13-20(18)28-2)17(26)14-30-22-24-23-21(19-9-6-12-29-19)25(22)16-7-4-3-5-8-16/h3-13H,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,23,22,24,28,21,25,27,5,4,29,7,13,6,20,11,3,26,8,18,15,17,16,19,12,2,9,30,14/E:(4,5)(7,8)/rA:30nCOCCCCCCOCCOCSCNNCNCCCCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;s14;d15;s16;d17;s15s18;s19;s20;d21;s22;d23;d20s24;s18;d26;s27;d28;s26s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19N3O4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.16578 |
Area: | 644.839 |
Solvation: | -6.9552 |
Coulombic: | -42.2769 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 421.47 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.94 |
LogP (Chemaxon): | 3.13 |
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 |
---|