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Chemical ID: 7219810
Chemical ID:
7219810
Name [?]:
1-ethyl-5-methyl-N-[1-(o-tolylmethyl)-1,2,4-triazol-3-yl]-pyrazole-4-sulfonamide
SMILES [?]:
CCn1c(c(cn1)S(=O)(=O)Nc2ncn(n2)Cc3ccccc3C)C
InChi [?]:
InChI=1/C16H20N6O2S/c1-4-22-13(3)15(9-18-22)25(23,24)20-16-17-11-21(19-16)10-14-8-6-5-7-12(14)2/h5-9,11H,4,10H2,1-3H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,24,25,2,21,20,22,19,6,17,14,23,4,18,5,12,13,7,16,11,15,3,9,10,8/E:(23,24)/CRV:25.6/rA:25nCCNCCCNSOONCNCNNCCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s5;d8;d8;s8;s11;s12;d13;s14;d12s15;s15;s17;s18;d19;s20;d21;d18s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H20N6O2S |
All Atoms: | 45 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2896 |
Area: | 555.195 |
Solvation: | -3.59032 |
Coulombic: | -28.2007 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 360.435 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.21 |
LogP (Chemaxon): | 1.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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