ChemDB: Chemical Search
Download
Chemical ID: 3873841
Chemical ID:
3873841
Name [?]:
2-[[4-(3-methoxypropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methyl-1-piperidyl)-ethanone
SMILES [?]:
CC1CCCN(C1)C(=O)CSc2nnc(n2CCCOC)c3ccccc3
InChi [?]:
InChI=1/C20H28N4O2S/c1-16-8-6-11-23(14-16)18(25)15-27-20-22-21-19(17-9-4-3-5-10-17)24(20)12-7-13-26-2/h3-5,9-10,16H,6-8,11-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,25,24,26,4,18,3,23,27,5,17,19,7,10,2,22,8,15,12,14,13,6,16,9,20,11/E:(4,5)(9,10)/rA:27cCCCCCNCCOCSCNNCNCCCOCCCCCCC/rB:s1;s2;s3;s4;s5;s2s6;s6;d8;s8;s10;s11;d12;s13;d14;s12s15;s16;s17;s18;s19;s20;s15;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H28N4O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5552 |
Area: | 635.035 |
Solvation: | -4.32063 |
Coulombic: | -37.4652 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 6 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 388.528 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.44 |
LogP (Chemaxon): | 2.4 |
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 |
---|