Chemical ID: 6622009

CCc1nc(nn1N)SCC(=O)Nc2cccc(c2)C(F)(F)F
Chemical ID:
6622009
Name [?]:
2-[(1-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]-acetamide
SMILES [?]:
CCc1nc(nn1N)SCC(=O)Nc2cccc(c2)C(F)(F)F
InChi [?]:
InChI=1/C13H14F3N5OS/c1-2-10-19-12(20-21(10)17)23-7-11(22)18-9-5-3-4-8(6-9)13(14,15)16/h3-6H,2,7,17H2,1H3,(H,18,22)
InChi Info:
AuxInfo=1/1/N:1,2,16,17,15,19,10,18,14,3,11,5,20,21,22,23,8,13,4,6,7,12,9/E:(14,15,16)/rA:23nCCCNCNNNSCCONCCCCCCCFFF/rB:s1;s2;d3;s4;d5;s3s6;s7;s5;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H14F3N5OS
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:9.11539
Area:527.884
Solvation:-4.08172
Coulombic:-60.5227
Bond Count [?]
All:24
Single:18
Double:6
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:345.345
H-Bond Donors:3
H-Bond Acceptors:3
XLogP:1.64
LogP (Chemaxon):3.17

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