2-methoxy-N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]acetamide;2,2,2-trifluoroacetic acid

C16H18F3N5O5 — CID 118743014

IUPAC2-methoxy-N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)NCC1Cn2nnc(-c3ccncc3)c2CO1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N5O3.C2HF3O2/c1-21-9-13(20)16-6-11-7-19-12(8-22-11)14(17-18-19)10-2-4-15-5-3-10;3-2(4,5)1(6)7/h2-5,11H,6-9H2,1H3,(H,16,20);(H,6,7)
InChIKeyHXJGAKKQHRWSPE-UHFFFAOYSA-N
MW417.34 g/mol
LogP0.63
Rot. Bonds5

About 2-methoxy-N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]acetamide;2,2,2-trifluoroacetic acid

2-methoxy-N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 118743014) has the molecular formula C16H18F3N5O5 and a molecular weight of 417.34 g/mol. Its IUPAC name is 2-methoxy-N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methoxy-N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID118743014
Molecular FormulaC16H18F3N5O5
Molecular Weight417.34 g/mol
Exact Mass417.13
IUPAC Name2-methoxy-N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)NCC1Cn2nnc(-c3ccncc3)c2CO1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N5O3.C2HF3O2/c1-21-9-13(20)16-6-11-7-19-12(8-22-11)14(17-18-19)10-2-4-15-5-3-10;3-2(4,5)1(6)7/h2-5,11H,6-9H2,1H3,(H,16,20);(H,6,7)
InChIKeyHXJGAKKQHRWSPE-UHFFFAOYSA-N
XLogP0.63
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-methoxy-N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]acetamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methoxy-N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]acetamide;2,2,2-trifluoroacetic acid (CID 118743014) is 2-methoxy-N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methoxy-N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methoxy-N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]acetamide;2,2,2-trifluoroacetic acid is COCC(=O)NCC1Cn2nnc(-c3ccncc3)c2CO1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methoxy-N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is HXJGAKKQHRWSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3.C2HF3O2/c1-21-9-13(20)16-6-11-7-19-12(8-22-11)14(17-18-19)10-2-4-15-5-3-10;3-2(4,5)1(6)7/h2-5,11H,6-9H2,1H3,(H,16,20);(H,6,7).
What are the key properties of 2-methoxy-N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]acetamide;2,2,2-trifluoroacetic acid?
2-methoxy-N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 417.34 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).