2-methoxy-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]ethanamine

C11H17F3N4O — CID 81250980

IUPAC2-methoxy-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]ethanamine
SMILESCOCCNCc1nnc2n1CC(C(F)(F)F)CC2
InChIInChI=1S/C11H17F3N4O/c1-19-5-4-15-6-10-17-16-9-3-2-8(7-18(9)10)11(12,13)14/h8,15H,2-7H2,1H3
InChIKeyPLQCYIPINFGTCG-UHFFFAOYSA-N
MW278.28 g/mol
LogP1.14
Rot. Bonds5

About 2-methoxy-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]ethanamine

2-methoxy-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]ethanamine (PubChem CID 81250980) has the molecular formula C11H17F3N4O and a molecular weight of 278.28 g/mol. Its IUPAC name is 2-methoxy-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]ethanamine
PubChem CID81250980
Molecular FormulaC11H17F3N4O
Molecular Weight278.28 g/mol
Exact Mass278.14
IUPAC Name2-methoxy-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]ethanamine
SMILESCOCCNCc1nnc2n1CC(C(F)(F)F)CC2
InChIInChI=1S/C11H17F3N4O/c1-19-5-4-15-6-10-17-16-9-3-2-8(7-18(9)10)11(12,13)14/h8,15H,2-7H2,1H3
InChIKeyPLQCYIPINFGTCG-UHFFFAOYSA-N
XLogP1.14
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]ethanamine (CID 81250980) is 2-methoxy-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]ethanamine is COCCNCc1nnc2n1CC(C(F)(F)F)CC2.
What is the InChIKey of 2-methoxy-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]ethanamine?
The InChIKey is PLQCYIPINFGTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4O/c1-19-5-4-15-6-10-17-16-9-3-2-8(7-18(9)10)11(12,13)14/h8,15H,2-7H2,1H3.
What are the key properties of 2-methoxy-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]ethanamine?
2-methoxy-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]ethanamine has a molecular weight of 278.28 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]ethanamine is sourced from PubChem (CID 81250980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).