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Chemical ID: 6622009
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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