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Chemical ID: 4705825
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
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Experimental Annotations
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Descriptor Annotations
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