methyl (6R)-3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

C10H12F3N3O2 — CID 125449866

IUPACmethyl (6R)-3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESCOC(=O)[C@@H]1CCc2nnc(CC(F)(F)F)n2C1
InChIInChI=1S/C10H12F3N3O2/c1-18-9(17)6-2-3-7-14-15-8(16(7)5-6)4-10(11,12)13/h6H,2-5H2,1H3/t6-/m1/s1
InChIKeyHRXLNCOYAZMDCA-ZCFIWIBFSA-N
MW263.22 g/mol
LogP1.12
Rot. Bonds2

About methyl (6R)-3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

methyl (6R)-3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (PubChem CID 125449866) has the molecular formula C10H12F3N3O2 and a molecular weight of 263.22 g/mol. Its IUPAC name is methyl (6R)-3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
PubChem CID125449866
Molecular FormulaC10H12F3N3O2
Molecular Weight263.22 g/mol
Exact Mass263.09
IUPAC Namemethyl (6R)-3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESCOC(=O)[C@@H]1CCc2nnc(CC(F)(F)F)n2C1
InChIInChI=1S/C10H12F3N3O2/c1-18-9(17)6-2-3-7-14-15-8(16(7)5-6)4-10(11,12)13/h6H,2-5H2,1H3/t6-/m1/s1
InChIKeyHRXLNCOYAZMDCA-ZCFIWIBFSA-N
XLogP1.12
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (6R)-3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate with MolForge

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Related Compounds

methyl (6S)-3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 125450352
methyl 3-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate
CID 138031228
methyl 1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 113229250
[3-(2,2-dimethylpropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol
CID 105391878
methyl 3-(1-methylindol-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 136556964
methyl 3-propan-2-yl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylate
CID 117248559
3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 81494564
methyl 3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylate
CID 117248543
3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 81496498
methyl 3-[(furan-2-carbonylamino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate
CID 136557143
[3-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol
CID 103217887
3-O-methyl 1-O-(2,2,2-trifluoroethyl) piperidine-1,3-dicarboxylate
CID 78924639

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The IUPAC name of methyl (6R)-3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (CID 125449866) is methyl (6R)-3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.
What is the SMILES notation for methyl (6R)-3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The canonical SMILES for methyl (6R)-3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is COC(=O)[C@@H]1CCc2nnc(CC(F)(F)F)n2C1.
What is the InChIKey of methyl (6R)-3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The InChIKey is HRXLNCOYAZMDCA-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H12F3N3O2/c1-18-9(17)6-2-3-7-14-15-8(16(7)5-6)4-10(11,12)13/h6H,2-5H2,1H3/t6-/m1/s1.
What are the key properties of methyl (6R)-3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
methyl (6R)-3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate has a molecular weight of 263.22 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is sourced from PubChem (CID 125449866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).