ChemDB: Chemical Search
Download
Chemical ID: 7219979
Chemical ID:
7219979
Name [?]:
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(difluoromethyl)-3,5-dimethyl-pyrazole-4-sulfonamide
SMILES [?]:
Cc1c(c(n(n1)C(F)F)C)S(=O)(=O)Nc2ncn(n2)Cc3cccc(c3)Cl
InChi [?]:
InChI=1/C15H15ClF2N6O2S/c1-9-13(10(2)24(20-9)14(17)18)27(25,26)22-15-19-8-23(21-15)7-11-4-3-5-12(16)6-11/h3-6,8,14H,7H2,1-2H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,10,23,22,24,26,20,17,2,4,21,25,3,7,15,27,8,9,16,6,19,14,18,5,12,13,11/E:(17,18)(25,26)/CRV:27.6/rA:27nCCCCNNCFFCSOONCNCNNCCCCCCCCl/rB:s1;s2;d3;s4;d2s5;s5;s7;s7;s4;s3;d11;d11;s11;s14;s15;d16;s17;d15s18;s18;s20;s21;d22;s23;d24;d21s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H15ClF2N6O2S |
All Atoms: | 42 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.37285 |
Area: | 570.05 |
Solvation: | -4.87841 |
Coulombic: | -39.6231 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 416.834 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.84 |
LogP (Chemaxon): | 2.36 |
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 |
---|