2-[(3-methoxyphenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid

C17H18F3N3O6 — CID 138629681

IUPAC2-[(3-methoxyphenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(Cn2nc3n(c2=O)C(C(=O)O)CCC3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H17N3O4.C2HF3O2/c1-22-11-5-2-4-10(8-11)9-17-15(21)18-12(14(19)20)6-3-7-13(18)16-17;3-2(4,5)1(6)7/h2,4-5,8,12H,3,6-7,9H2,1H3,(H,19,20);(H,6,7)
InChIKeyFRARYMHWKXAQIZ-UHFFFAOYSA-N
MW417.34 g/mol
LogP1.70
Rot. Bonds4

About 2-[(3-methoxyphenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid

2-[(3-methoxyphenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 138629681) has the molecular formula C17H18F3N3O6 and a molecular weight of 417.34 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID138629681
Molecular FormulaC17H18F3N3O6
Molecular Weight417.34 g/mol
Exact Mass417.11
IUPAC Name2-[(3-methoxyphenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(Cn2nc3n(c2=O)C(C(=O)O)CCC3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H17N3O4.C2HF3O2/c1-22-11-5-2-4-10(8-11)9-17-15(21)18-12(14(19)20)6-3-7-13(18)16-17;3-2(4,5)1(6)7/h2,4-5,8,12H,3,6-7,9H2,1H3,(H,19,20);(H,6,7)
InChIKeyFRARYMHWKXAQIZ-UHFFFAOYSA-N
XLogP1.70
TPSA123.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3,4-difluorophenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid;hydrochloride
CID 138629658
2-(cyclopropylmethyl)-1'-[(3-methoxyphenyl)methyl]spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid
CID 155830656
methyl (5S)-2-[(4-chlorophenyl)methyl]-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylate
CID 138664333
(1S,4S)-2-[(3-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)
CID 76853699
8-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 171692683
3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 82481104
1-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61208248
4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylic acid
CID 46003705
1-[(3-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82295044
tert-butyl (2S)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 80997744
1-[(3-methoxyphenyl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 61208442
1-[(5S)-2-[(6-methoxy-3-pyridinyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]pyrrolidine-2-carbonitrile
CID 138664489

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3-methoxyphenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid (CID 138629681) is 2-[(3-methoxyphenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3-methoxyphenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3-methoxyphenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid is COc1cccc(Cn2nc3n(c2=O)C(C(=O)O)CCC3)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3-methoxyphenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is FRARYMHWKXAQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4.C2HF3O2/c1-22-11-5-2-4-10(8-11)9-17-15(21)18-12(14(19)20)6-3-7-13(18)16-17;3-2(4,5)1(6)7/h2,4-5,8,12H,3,6-7,9H2,1H3,(H,19,20);(H,6,7).
What are the key properties of 2-[(3-methoxyphenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid?
2-[(3-methoxyphenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 417.34 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138629681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).