ChemDB: Chemical Search
Download
Chemical ID: 6192026
Chemical ID:
6192026
Name [?]:
2-[1-(m-tolyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]-acetamide
SMILES [?]:
Cc1cccc(c1)n2c(nnn2)SCC(=O)Nc3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C17H14F3N5OS/c1-11-4-2-7-14(8-11)25-16(22-23-24-25)27-10-15(26)21-13-6-3-5-12(9-13)17(18,19)20/h2-9H,10H2,1H3,(H,21,26)
InChi Info:
AuxInfo=1/1/N:1,4,20,3,21,19,5,7,23,14,2,22,18,6,15,9,24,25,26,27,17,10,11,12,8,16,13/E:(18,19,20)/rA:27nCCCCCCCNCNNNSCCONCCCCCCCFFF/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;s8d11;s9;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14F3N5OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1023 |
Area: | 577.152 |
Solvation: | -3.32653 |
Coulombic: | -46.0223 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 393.387 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.17 |
LogP (Chemaxon): | 4.6 |
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 |
---|