Chemical ID: 4705825

c1cc(sc1)c2csc(n2)n3c(c(cn3)C(=O)O)C(F)(F)F
Chemical ID:
4705825
Name [?]:
1-[4-(2-thienyl)thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILES [?]:
c1cc(sc1)c2csc(n2)n3c(c(cn3)C(=O)O)C(F)(F)F
InChi [?]:
InChI=1/C12H6F3N3O2S2/c13-12(14,15)9-6(10(19)20)4-16-18(9)11-17-7(5-22-11)8-2-1-3-21-8/h1-5H,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,5,14,7,13,6,3,12,16,9,19,20,21,22,15,10,11,17,18,4,8/E:(13,14,15)(19,20)/rA:22nCCCSCCCSCNNCCCNCOOCFFF/rB:s1;d2;s3;d1s4;s3;d6;s7;s8;s6d9;s9;s11;d12;s13;s11d14;s13;d16;s16;s12;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H6F3N3O2S2
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:8.55547
Area:477.045
Solvation:-3.37066
Coulombic:-56.579
Bond Count [?]
All:24
Single:17
Double:7
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:345.322
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:2.49
LogP (Chemaxon):2.92

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue