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Chemical ID: 7219482
Chemical ID:
7219482
Name [?]:
N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methyl-pyrazole-4-sulfonamide
SMILES [?]:
Cn1cc(cn1)S(=O)(=O)Nc2ncn(n2)Cc3cccc(c3)F
InChi [?]:
InChI=1/C13H13FN6O2S/c1-19-8-12(6-16-19)23(21,22)18-13-15-9-20(17-13)7-10-3-2-4-11(14)5-10/h2-6,8-9H,7H2,1H3,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,19,18,20,22,5,16,3,13,17,21,4,11,23,12,6,15,10,2,14,8,9,7/E:(21,22)/CRV:23.6/rA:23nCNCCCNSOONCNCNNCCCCCCCF/rB:s1;s2;d3;s4;s2d5;s4;d7;d7;s7;s10;s11;d12;s13;d11s14;s14;s16;s17;d18;s19;d20;d17s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13FN6O2S |
All Atoms: | 36 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.16687 |
Area: | 509.471 |
Solvation: | -4.56991 |
Coulombic: | -31.0586 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 336.346 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.28 |
LogP (Chemaxon): | 0.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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