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Chemical ID: 7219584
Chemical ID:
7219584
Name [?]:
1-(difluoromethyl)-3,5-dimethyl-N-[1-(m-tolylmethyl)-1,2,4-triazol-3-yl]-pyrazole-4-sulfonamide
SMILES [?]:
Cc1cccc(c1)Cn2cnc(n2)NS(=O)(=O)c3c(nn(c3C)C(F)F)C
InChi [?]:
InChI=1/C16H18F2N6O2S/c1-10-5-4-6-13(7-10)8-23-9-19-16(21-23)22-27(25,26)14-11(2)20-24(12(14)3)15(17)18/h4-7,9,15H,8H2,1-3H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,27,23,4,3,5,7,8,10,2,19,22,6,18,24,12,25,26,11,20,13,14,9,21,16,17,15/E:(17,18)(25,26)/CRV:27.6/rA:27nCCCCCCCCNCNCNNSOOCCNNCCCFFC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;s9d12;s12;s14;d15;d15;s15;s18;d19;s20;d18s21;s22;s21;s24;s24;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18F2N6O2S |
All Atoms: | 45 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.15587 |
Area: | 559.972 |
Solvation: | -4.84344 |
Coulombic: | -39.2687 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 396.416 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.65 |
LogP (Chemaxon): | 2.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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