ChemDB: Chemical Search
Download
Chemical ID: 7219641
Chemical ID:
7219641
Name [?]:
[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azanide
SMILES [?]:
Cc1c(c(n[nH]1)C)S(=O)(=O)[N-]c2ncn(n2)Cc3c(cccc3Cl)Cl
InChi [?]:
InChI=1/C14H13Cl2N6O2S/c1-8-13(9(2)19-18-8)25(23,24)21-14-17-7-22(20-14)6-10-11(15)4-3-5-12(10)16/h3-5,7H,6H2,1-2H3,(H-,18,19,20,21)/q-1
InChi Info:
AuxInfo=1/2/N:1,7,21,20,22,17,14,2,4,18,19,23,3,12,25,24,13,6,5,16,11,15,9,10,8/E:(1,2)(4,5)(8,9)(11,12)(15,16)(18,19)(23,24)/CRV:21-1,25.6/rA:25nCCCCNNCSOON-CNCNNCCCCCCCClCl/rB:s1;d2;s3;d4;s2s5;s4;s3;d8;d8;s8;s11;s12;d13;s14;d12s15;s15;s17;s18;d19;s20;d21;d18s22;s23;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H13Cl2N6O2S- |
All Atoms: | 38 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -22.1318 |
Area: | 564.425 |
Solvation: | -36.2424 |
Coulombic: | 6.21722 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 400.264 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.78 |
LogP (Chemaxon): | 2.08 |
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 |
---|