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

C12H19F3N4O — CID 81250198

IUPAC4-methoxy-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-amine
SMILESCOCCCC(N)c1nnc2n1CC(C(F)(F)F)CC2
InChIInChI=1S/C12H19F3N4O/c1-20-6-2-3-9(16)11-18-17-10-5-4-8(7-19(10)11)12(13,14)15/h8-9H,2-7,16H2,1H3
InChIKeyQAECIXZKCMAJOA-UHFFFAOYSA-N
MW292.31 g/mol
LogP1.83
Rot. Bonds5

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

4-methoxy-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-amine (PubChem CID 81250198) has the molecular formula C12H19F3N4O and a molecular weight of 292.31 g/mol. Its IUPAC name is 4-methoxy-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-methoxy-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-amine
PubChem CID81250198
Molecular FormulaC12H19F3N4O
Molecular Weight292.31 g/mol
Exact Mass292.15
IUPAC Name4-methoxy-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-amine
SMILESCOCCCC(N)c1nnc2n1CC(C(F)(F)F)CC2
InChIInChI=1S/C12H19F3N4O/c1-20-6-2-3-9(16)11-18-17-10-5-4-8(7-19(10)11)12(13,14)15/h8-9H,2-7,16H2,1H3
InChIKeyQAECIXZKCMAJOA-UHFFFAOYSA-N
XLogP1.83
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 51.83
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 4-methoxy-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-amine?
The IUPAC name of 4-methoxy-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-amine (CID 81250198) is 4-methoxy-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-amine.
What is the SMILES notation for 4-methoxy-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-amine?
The canonical SMILES for 4-methoxy-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-amine is COCCCC(N)c1nnc2n1CC(C(F)(F)F)CC2.
What is the InChIKey of 4-methoxy-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-amine?
The InChIKey is QAECIXZKCMAJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4O/c1-20-6-2-3-9(16)11-18-17-10-5-4-8(7-19(10)11)12(13,14)15/h8-9H,2-7,16H2,1H3.
What are the key properties of 4-methoxy-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-amine?
4-methoxy-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-amine has a molecular weight of 292.31 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-amine is sourced from PubChem (CID 81250198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).