ChemDB: Chemical Search
Download
Chemical ID: 7219585
Chemical ID:
7219585
Name [?]:
[1-(difluoromethyl)-3,5-dimethyl-pyrazol-4-yl]sulfonyl-[1-(m-tolylmethyl)-1,2,4-triazol-3-yl]-azanide
SMILES [?]:
Cc1cccc(c1)Cn2cnc(n2)[N-]S(=O)(=O)c3c(nn(c3C)C(F)F)C
InChi [?]:
InChI=1/C16H17F2N6O2S/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/q-1
InChi Info:
AuxInfo=1/0/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:22-1,27.6/rA:27nCCCCCCCCNCNCNN-SOOCCNNCCCFFC/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: | C16H17F2N6O2S- |
All Atoms: | 44 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -22.8552 |
Area: | 577.884 |
Solvation: | -37.3023 |
Coulombic: | 0.141497 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 395.408 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.49 |
LogP (Chemaxon): | 2.31 |
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 |
---|