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Chemical ID: 7219380
Chemical ID:
7219380
Name [?]:
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methyl-pyrazole-4-sulfonamide
SMILES [?]:
Cn1cc(cn1)S(=O)(=O)Nc2ncn(n2)Cc3ccc(c(c3)Cl)Cl
InChi [?]:
InChI=1/C13H12Cl2N6O2S/c1-20-7-10(5-17-20)24(22,23)19-13-16-8-21(18-13)6-9-2-3-11(14)12(15)4-9/h2-5,7-8H,6H2,1H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,18,19,22,5,16,3,13,17,4,20,21,11,24,23,12,6,15,10,2,14,8,9,7/E:(22,23)/CRV:24.6/rA:24nCNCCCNSOONCNCNNCCCCCCCClCl/rB:s1;s2;d3;s4;s2d5;s4;d7;d7;s7;s10;s11;d12;s13;d11s14;s14;s16;s17;d18;s19;d20;d17s21;s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H12Cl2N6O2S |
All Atoms: | 36 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3613 |
Area: | 565.974 |
Solvation: | -3.78806 |
Coulombic: | -28.2332 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 387.245 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.36 |
LogP (Chemaxon): | 1.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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