Chemical ID: 7219609

CCn1cc(cn1)S(=O)(=O)Nc2ncn(n2)Cc3c(cccc3Cl)Cl
Chemical ID:
7219609
Name [?]:
N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-pyrazole-4-sulfonamide
SMILES [?]:
CCn1cc(cn1)S(=O)(=O)Nc2ncn(n2)Cc3c(cccc3Cl)Cl
InChi [?]:
InChI=1/C14H14Cl2N6O2S/c1-2-21-7-10(6-18-21)25(23,24)20-14-17-9-22(19-14)8-11-12(15)4-3-5-13(11)16/h3-7,9H,2,8H2,1H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,21,20,22,6,4,17,14,5,18,19,23,12,25,24,13,7,16,11,3,15,9,10,8/E:(4,5)(12,13)(15,16)(23,24)/CRV:25.6/rA:25nCCNCCCNSOONCNCNNCCCCCCCClCl/rB:s1;s2;s3;d4;s5;s3d6;s5;d8;d8;s8;s11;s12;d13;s14;d12s15;s15;s17;s18;d19;s20;d21;d18s22;s23;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H14Cl2N6O2S
All Atoms:39
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.9294
Area:574.939
Solvation:-3.44407
Coulombic:-28.6871
Bond Count [?]
All:27
Single:18
Double:9
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:401.272
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:2.79
LogP (Chemaxon):2.18

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue