2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole

C12H12F3N3S — CID 154128025

IUPAC2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole
SMILESFC(F)(F)c1nn(Cc2nccs2)c2c1CCCC2
InChIInChI=1S/C12H12F3N3S/c13-12(14,15)11-8-3-1-2-4-9(8)18(17-11)7-10-16-5-6-19-10/h5-6H,1-4,7H2
InChIKeyLRDYLZRRZQGKJF-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.29
Rot. Bonds2

About 2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole

2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole (PubChem CID 154128025) has the molecular formula C12H12F3N3S and a molecular weight of 287.31 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole
PubChem CID154128025
Molecular FormulaC12H12F3N3S
Molecular Weight287.31 g/mol
Exact Mass287.07
IUPAC Name2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole
SMILESFC(F)(F)c1nn(Cc2nccs2)c2c1CCCC2
InChIInChI=1S/C12H12F3N3S/c13-12(14,15)11-8-3-1-2-4-9(8)18(17-11)7-10-16-5-6-19-10/h5-6H,1-4,7H2
InChIKeyLRDYLZRRZQGKJF-UHFFFAOYSA-N
XLogP3.29
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole (CID 154128025) is 2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole is FC(F)(F)c1nn(Cc2nccs2)c2c1CCCC2.
What is the InChIKey of 2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole?
The InChIKey is LRDYLZRRZQGKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3S/c13-12(14,15)11-8-3-1-2-4-9(8)18(17-11)7-10-16-5-6-19-10/h5-6H,1-4,7H2.
What are the key properties of 2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole?
2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole has a molecular weight of 287.31 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 154128025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).