Chemical ID: 7219777

Cc1ccc(cc1)Cn2cnc(n2)[N-]S(=O)(=O)c3cn(nc3C)C
Chemical ID:
7219777
Name [?]:
(1,3-dimethylpyrazol-4-yl)sulfonyl-[1-(p-tolylmethyl)-1,2,4-triazol-3-yl]-azanide
SMILES [?]:
Cc1ccc(cc1)Cn2cnc(n2)[N-]S(=O)(=O)c3cn(nc3C)C
InChi [?]:
InChI=1/C15H17N6O2S/c1-11-4-6-13(7-5-11)8-21-10-16-15(18-21)19-24(22,23)14-9-20(3)17-12(14)2/h4-7,9-10H,8H2,1-3H3/q-1
InChi Info:
AuxInfo=1/0/N:1,23,24,3,7,4,6,8,19,10,2,22,5,18,12,11,21,13,14,20,9,16,17,15/E:(4,5)(6,7)(22,23)/CRV:19-1,24.6/rA:24nCCCCCCCCNCNCNN-SOOCCNNCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;s9d12;s12;s14;d15;d15;s15;d18;s19;s20;s18d21;s22;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H17N6O2S-
All Atoms:41
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:-22.9989
Area:551.977
Solvation:-36.7983
Coulombic:12.3464
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:1.54
LogP (Chemaxon):1.44

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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