6-[2-(2-ethyl-1,3-thiazol-4-yl)ethylamino]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C14H15F3N4O4S — CID 167896127

IUPAC6-[2-(2-ethyl-1,3-thiazol-4-yl)ethylamino]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCc1nc(CCNc2ccc(C(=O)O)nn2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H14N4O2S.C2HF3O2/c1-2-11-14-8(7-19-11)5-6-13-10-4-3-9(12(17)18)15-16-10;3-2(4,5)1(6)7/h3-4,7H,2,5-6H2,1H3,(H,13,16)(H,17,18);(H,6,7)
InChIKeyYYGFYECOAXCTKC-UHFFFAOYSA-N
MW392.36 g/mol
LogP2.48
Rot. Bonds6

About 6-[2-(2-ethyl-1,3-thiazol-4-yl)ethylamino]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid

6-[2-(2-ethyl-1,3-thiazol-4-yl)ethylamino]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167896127) has the molecular formula C14H15F3N4O4S and a molecular weight of 392.36 g/mol. Its IUPAC name is 6-[2-(2-ethyl-1,3-thiazol-4-yl)ethylamino]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[2-(2-ethyl-1,3-thiazol-4-yl)ethylamino]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID167896127
Molecular FormulaC14H15F3N4O4S
Molecular Weight392.36 g/mol
Exact Mass392.08
IUPAC Name6-[2-(2-ethyl-1,3-thiazol-4-yl)ethylamino]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCc1nc(CCNc2ccc(C(=O)O)nn2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H14N4O2S.C2HF3O2/c1-2-11-14-8(7-19-11)5-6-13-10-4-3-9(12(17)18)15-16-10;3-2(4,5)1(6)7/h3-4,7H,2,5-6H2,1H3,(H,13,16)(H,17,18);(H,6,7)
InChIKeyYYGFYECOAXCTKC-UHFFFAOYSA-N
XLogP2.48
TPSA125.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-ethyl-1,3-thiazol-4-yl)ethylamino]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[2-(2-ethyl-1,3-thiazol-4-yl)ethylamino]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167896127) is 6-[2-(2-ethyl-1,3-thiazol-4-yl)ethylamino]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[2-(2-ethyl-1,3-thiazol-4-yl)ethylamino]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[2-(2-ethyl-1,3-thiazol-4-yl)ethylamino]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid is CCc1nc(CCNc2ccc(C(=O)O)nn2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[2-(2-ethyl-1,3-thiazol-4-yl)ethylamino]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is YYGFYECOAXCTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S.C2HF3O2/c1-2-11-14-8(7-19-11)5-6-13-10-4-3-9(12(17)18)15-16-10;3-2(4,5)1(6)7/h3-4,7H,2,5-6H2,1H3,(H,13,16)(H,17,18);(H,6,7).
What are the key properties of 6-[2-(2-ethyl-1,3-thiazol-4-yl)ethylamino]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
6-[2-(2-ethyl-1,3-thiazol-4-yl)ethylamino]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 392.36 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-ethyl-1,3-thiazol-4-yl)ethylamino]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167896127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).