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Chemical ID: 7219562
Chemical ID:
7219562
Name [?]:
(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-[1-(o-tolylmethyl)-1,2,4-triazol-3-yl]-azanide
SMILES [?]:
Cc1ccccc1Cn2cnc(n2)[N-]S(=O)(=O)c3c([nH]nc3C)C
InChi [?]:
InChI=1/C15H17N6O2S/c1-10-6-4-5-7-13(10)8-21-9-16-15(19-21)20-24(22,23)14-11(2)17-18-12(14)3/h4-7,9H,8H2,1-3H3,(H-,17,18,19,20)/q-1
InChi Info:
AuxInfo=1/2/N:1,23,24,4,5,3,6,8,10,2,22,19,7,18,12,11,21,20,13,14,9,16,17,15/E:(2,3)(11,12)(17,18)(22,23)/CRV:20-1,24.6/rA:24nCCCCCCCCNCNCNN-SOOCCNNCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;s9d12;s12;s14;d15;d15;s15;d18;s19;s20;s18d21;s22;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H17N6O2S- |
All Atoms: | 41 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -22.8677 |
Area: | 534.837 |
Solvation: | -36.2387 |
Coulombic: | 6.65928 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 345.401 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.97 |
LogP (Chemaxon): | 1.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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