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Chemical ID: 7300036
Chemical ID:
7300036
Name [?]:
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]-acetamide
SMILES [?]:
c1ccc(cc1)n2cnnc2SCC(=O)Nc3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C17H13F3N4OS/c18-17(19,20)12-5-4-6-13(9-12)22-15(25)10-26-16-23-21-11-24(16)14-7-2-1-3-8-14/h1-9,11H,10H2,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,2,6,19,20,18,3,5,22,13,8,21,17,4,14,11,23,24,25,26,9,16,10,7,15,12/E:(2,3)(7,8)(18,19,20)/rA:26nCCCCCCNCNNCSCCONCCCCCCCFFF/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s11;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13F3N4OS |
All Atoms: | 39 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1838 |
Area: | 559.126 |
Solvation: | -3.79439 |
Coulombic: | -50.5531 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 378.373 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.07 |
LogP (Chemaxon): | 3.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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