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Chemical ID: 7219781
Chemical ID:
7219781
Name [?]:
1-ethyl-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-pyrazole-4-sulfonamide
SMILES [?]:
CCn1cc(cn1)S(=O)(=O)Nc2ncn(n2)Cc3cccc(c3)F
InChi [?]:
InChI=1/C14H15FN6O2S/c1-2-20-9-13(7-17-20)24(22,23)19-14-16-10-21(18-14)8-11-4-3-5-12(15)6-11/h3-7,9-10H,2,8H2,1H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,2,20,19,21,23,6,17,4,14,18,22,5,12,24,13,7,16,11,3,15,9,10,8/E:(22,23)/CRV:24.6/rA:24nCCNCCCNSOONCNCNNCCCCCCCF/rB:s1;s2;s3;d4;s5;s3d6;s5;d8;d8;s8;s11;s12;d13;s14;d12s15;s15;s17;s18;d19;s20;d21;d18s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H15FN6O2S |
All Atoms: | 39 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.94533 |
Area: | 536.118 |
Solvation: | -4.45763 |
Coulombic: | -31.3713 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 350.373 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.7 |
LogP (Chemaxon): | 1.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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