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Chemical ID: 7219702
Chemical ID:
7219702
Name [?]:
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILES [?]:
Cc1c(c(n[nH]1)C)S(=O)(=O)Nc2ncn(n2)Cc3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C14H14Cl2N6O2S/c1-8-13(9(2)19-18-8)25(23,24)21-14-17-7-22(20-14)6-10-3-4-11(15)5-12(10)16/h3-5,7H,6H2,1-2H3,(H,18,19)(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,7,19,20,22,17,14,2,4,18,21,23,3,12,25,24,13,6,5,16,11,15,9,10,8/E:(1,2)(8,9)(18,19)(23,24)/CRV:25.6/rA:25nCCCCNNCSOONCNCNNCCCCCCCClCl/rB:s1;d2;s3;d4;s2s5;s4;s3;d8;d8;s8;s11;s12;d13;s14;d12s15;s15;s17;s18;d19;s20;d21;d18s22;s23;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H14Cl2N6O2S |
All Atoms: | 39 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5619 |
Area: | 556.52 |
Solvation: | -3.35105 |
Coulombic: | -33.769 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 401.272 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.94 |
LogP (Chemaxon): | 2.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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