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Chemical ID: 4774502
Chemical ID:
4774502
Name [?]:
5-[3-(2-fluorophenyl)-2H-pyrazol-4-yl]-1-(p-tolyl)tetrazole
SMILES [?]:
Cc1ccc(cc1)n2c(nnn2)c3cn[nH]c3c4ccccc4F
InChi [?]:
InChI=1/C17H13FN6/c1-11-6-8-12(9-7-11)24-17(21-22-23-24)14-10-19-20-16(14)13-4-2-3-5-15(13)18/h2-10H,1H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,20,21,19,22,3,7,4,6,14,2,5,18,13,23,17,9,24,15,16,10,11,12,8/E:(6,7)(8,9)/rA:24nCCCCCCCNCNNNCCNNCCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s9;s13;d14;s15;d13s16;s17;s18;d19;s20;d21;d18s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13FN6 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.59774 |
Area: | 490.327 |
Solvation: | -2.66044 |
Coulombic: | -20.409 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 320.324 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.77 |
LogP (Chemaxon): | 3.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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