ChemDB: Chemical Search
Download
Chemical ID: 3879927
Chemical ID:
3879927
Name [?]:
2-[[5-(2-furyl)-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methyl-1-piperidyl)-ethanone
SMILES [?]:
Cc1ccc(cc1)n2c(nnc2SCC(=O)N3CCCC(C3)C)c4ccco4
InChi [?]:
InChI=1/C21H24N4O2S/c1-15-7-9-17(10-8-15)25-20(18-6-4-12-27-18)22-23-21(25)28-14-19(26)24-11-3-5-16(2)13-24/h4,6-10,12,16H,3,5,11,13-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,19,26,20,25,3,7,4,6,18,27,22,14,2,21,5,24,15,9,12,10,11,17,8,16,28,13/E:(7,8)(9,10)/rA:28cCCCCCCCNCNNCSCCONCCCCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;d15;s15;s17;s18;s19;s20;s17s21;s21;s9;d24;s25;d26;s24s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24N4O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0215 |
Area: | 617.029 |
Solvation: | -3.40422 |
Coulombic: | -36.8719 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 396.507 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.97 |
LogP (Chemaxon): | 3.33 |
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 |
---|