Chemical ID: 7219585

Cc1cccc(c1)Cn2cnc(n2)[N-]S(=O)(=O)c3c(nn(c3C)C(F)F)C
Chemical ID:
7219585
Name [?]:
[1-(difluoromethyl)-3,5-dimethyl-pyrazol-4-yl]sulfonyl-[1-(m-tolylmethyl)-1,2,4-triazol-3-yl]-azanide
SMILES [?]:
Cc1cccc(c1)Cn2cnc(n2)[N-]S(=O)(=O)c3c(nn(c3C)C(F)F)C
InChi [?]:
InChI=1/C16H17F2N6O2S/c1-10-5-4-6-13(7-10)8-23-9-19-16(21-23)22-27(25,26)14-11(2)20-24(12(14)3)15(17)18/h4-7,9,15H,8H2,1-3H3/q-1
InChi Info:
AuxInfo=1/0/N:1,27,23,4,3,5,7,8,10,2,19,22,6,18,24,12,25,26,11,20,13,14,9,21,16,17,15/E:(17,18)(25,26)/CRV:22-1,27.6/rA:27nCCCCCCCCNCNCNN-SOOCCNNCCCFFC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;s9d12;s12;s14;d15;d15;s15;s18;d19;s20;d18s21;s22;s21;s24;s24;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H17F2N6O2S-
All Atoms:44
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:-22.8552
Area:577.884
Solvation:-37.3023
Coulombic:0.141497
Bond Count [?]
All:29
Single:20
Double:9
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:395.408
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:2.49
LogP (Chemaxon):2.31

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Experimental Annotations

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Descriptor Annotations

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