ChemDB: Chemical Search
Download
Chemical ID: 6446514
Chemical ID:
6446514
Name [?]:
2-[(4-isobutyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]-acetamide
SMILES [?]:
CC(C)Cn1c(nnc1SCC(=O)Nc2cccc(c2)C(F)(F)F)c3ccccc3
InChi [?]:
InChI=1/C21H21F3N4OS/c1-14(2)12-28-19(15-7-4-3-5-8-15)26-27-20(28)30-13-18(29)25-17-10-6-9-16(11-17)21(22,23)24/h3-11,14H,12-13H2,1-2H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,3,28,27,29,17,26,30,18,16,20,4,11,2,25,19,15,12,6,9,21,22,23,24,14,7,8,5,13,10/E:(1,2)(4,5)(7,8)(22,23,24)/rA:30nCCCCNCNNCSCCONCCCCCCCFFFCCCCCC/rB:s1;s2;s2;s4;s5;d6;s7;s5d8;s9;s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s19;s21;s21;s21;s6;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21F3N4OS |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1979 |
Area: | 625.527 |
Solvation: | -3.44025 |
Coulombic: | -53.6238 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 434.479 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.53 |
LogP (Chemaxon): | 5.39 |
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 |
---|