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Chemical ID: 7219609
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
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Experimental Annotations
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Descriptor Annotations
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