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Chemical ID: 7219668
Chemical ID:
7219668
Name [?]:
1-methyl-N-[1-(m-tolylmethyl)-1,2,4-triazol-3-yl]-pyrazole-4-sulfonamide
SMILES [?]:
Cc1cccc(c1)Cn2cnc(n2)NS(=O)(=O)c3cnn(c3)C
InChi [?]:
InChI=1/C14H16N6O2S/c1-11-4-3-5-12(6-11)8-20-10-15-14(17-20)18-23(21,22)13-7-16-19(2)9-13/h3-7,9-10H,8H2,1-2H3,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,23,4,3,5,7,19,8,22,10,2,6,18,12,11,20,13,14,21,9,16,17,15/E:(21,22)/CRV:23.6/rA:23nCCCCCCCCNCNCNNSOOCCNNCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;s9d12;s12;s14;d15;d15;s15;s18;d19;s20;d18s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H16N6O2S |
All Atoms: | 39 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.44514 |
Area: | 527.78 |
Solvation: | -3.74937 |
Coulombic: | -27.6948 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 332.382 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.56 |
LogP (Chemaxon): | 1.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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