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

C10H12F3N3O2 — CID 125450245

IUPACmethyl (7S)-3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
SMILESCOC(=O)[C@H]1CCn2c(nnc2CC(F)(F)F)C1
InChIInChI=1S/C10H12F3N3O2/c1-18-9(17)6-2-3-16-7(4-6)14-15-8(16)5-10(11,12)13/h6H,2-5H2,1H3/t6-/m0/s1
InChIKeyKOJCSDORGAXYKN-LURJTMIESA-N
MW263.22 g/mol
LogP1.12
Rot. Bonds2

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

methyl (7S)-3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate (PubChem CID 125450245) has the molecular formula C10H12F3N3O2 and a molecular weight of 263.22 g/mol. Its IUPAC name is methyl (7S)-3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
PubChem CID125450245
Molecular FormulaC10H12F3N3O2
Molecular Weight263.22 g/mol
Exact Mass263.09
IUPAC Namemethyl (7S)-3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
SMILESCOC(=O)[C@H]1CCn2c(nnc2CC(F)(F)F)C1
InChIInChI=1S/C10H12F3N3O2/c1-18-9(17)6-2-3-16-7(4-6)14-15-8(16)5-10(11,12)13/h6H,2-5H2,1H3/t6-/m0/s1
InChIKeyKOJCSDORGAXYKN-LURJTMIESA-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 (7S)-3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (7S)-3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
The IUPAC name of methyl (7S)-3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate (CID 125450245) is methyl (7S)-3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate.
What is the SMILES notation for methyl (7S)-3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
The canonical SMILES for methyl (7S)-3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate is COC(=O)[C@H]1CCn2c(nnc2CC(F)(F)F)C1.
What is the InChIKey of methyl (7S)-3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
The InChIKey is KOJCSDORGAXYKN-LURJTMIESA-N. The full InChI is InChI=1S/C10H12F3N3O2/c1-18-9(17)6-2-3-16-7(4-6)14-15-8(16)5-10(11,12)13/h6H,2-5H2,1H3/t6-/m0/s1.
What are the key properties of methyl (7S)-3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
methyl (7S)-3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-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 (7S)-3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate is sourced from PubChem (CID 125450245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).