Chemical ID: 7219562

Cc1ccccc1Cn2cnc(n2)[N-]S(=O)(=O)c3c([nH]nc3C)C
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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