3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-6-methyl-[1,2,4]triazolo[4,3-a]pyridine;2,2,2-trifluoroacetic acid

C14H15F3N4O2 — CID 175855323

IUPAC3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-6-methyl-[1,2,4]triazolo[4,3-a]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1ccc2nnc(C3[C@H]4CNC[C@@H]34)n2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H14N4.C2HF3O2/c1-7-2-3-10-14-15-12(16(10)6-7)11-8-4-13-5-9(8)11;3-2(4,5)1(6)7/h2-3,6,8-9,11,13H,4-5H2,1H3;(H,6,7)/t8-,9+,11?;
InChIKeySCQANGVFZDPPOW-WJXUPBHSSA-N
MW328.29 g/mol
LogP1.60
Rot. Bonds1

About 3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-6-methyl-[1,2,4]triazolo[4,3-a]pyridine;2,2,2-trifluoroacetic acid

3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-6-methyl-[1,2,4]triazolo[4,3-a]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 175855323) has the molecular formula C14H15F3N4O2 and a molecular weight of 328.29 g/mol. Its IUPAC name is 3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-6-methyl-[1,2,4]triazolo[4,3-a]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-6-methyl-[1,2,4]triazolo[4,3-a]pyridine;2,2,2-trifluoroacetic acid
PubChem CID175855323
Molecular FormulaC14H15F3N4O2
Molecular Weight328.29 g/mol
Exact Mass328.11
IUPAC Name3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-6-methyl-[1,2,4]triazolo[4,3-a]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1ccc2nnc(C3[C@H]4CNC[C@@H]34)n2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H14N4.C2HF3O2/c1-7-2-3-10-14-15-12(16(10)6-7)11-8-4-13-5-9(8)11;3-2(4,5)1(6)7/h2-3,6,8-9,11,13H,4-5H2,1H3;(H,6,7)/t8-,9+,11?;
InChIKeySCQANGVFZDPPOW-WJXUPBHSSA-N
XLogP1.60
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-6-methyl-[1,2,4]triazolo[4,3-a]pyridine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-6-methyl-[1,2,4]triazolo[4,3-a]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-6-methyl-[1,2,4]triazolo[4,3-a]pyridine;2,2,2-trifluoroacetic acid (CID 175855323) is 3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-6-methyl-[1,2,4]triazolo[4,3-a]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-6-methyl-[1,2,4]triazolo[4,3-a]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-6-methyl-[1,2,4]triazolo[4,3-a]pyridine;2,2,2-trifluoroacetic acid is Cc1ccc2nnc(C3[C@H]4CNC[C@@H]34)n2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-6-methyl-[1,2,4]triazolo[4,3-a]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is SCQANGVFZDPPOW-WJXUPBHSSA-N. The full InChI is InChI=1S/C12H14N4.C2HF3O2/c1-7-2-3-10-14-15-12(16(10)6-7)11-8-4-13-5-9(8)11;3-2(4,5)1(6)7/h2-3,6,8-9,11,13H,4-5H2,1H3;(H,6,7)/t8-,9+,11?;.
What are the key properties of 3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-6-methyl-[1,2,4]triazolo[4,3-a]pyridine;2,2,2-trifluoroacetic acid?
3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-6-methyl-[1,2,4]triazolo[4,3-a]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 328.29 g/mol, XLogP of 1.60, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-6-methyl-[1,2,4]triazolo[4,3-a]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175855323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).