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

C18H20F3N5O5 — CID 155831555

IUPACN-[(3-pyridin-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]oxolane-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1Cn2nnc(-c3cccnc3)c2CO1)C1CCOC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N5O3.C2HF3O2/c22-16(12-3-5-23-9-12)18-7-13-8-21-14(10-24-13)15(19-20-21)11-2-1-4-17-6-11;3-2(4,5)1(6)7/h1-2,4,6,12-13H,3,5,7-10H2,(H,18,22);(H,6,7)
InChIKeyNRGKALVNPZRNGJ-UHFFFAOYSA-N
MW443.38 g/mol
LogP1.02
Rot. Bonds4

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

N-[(3-pyridin-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]oxolane-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155831555) has the molecular formula C18H20F3N5O5 and a molecular weight of 443.38 g/mol. Its IUPAC name is N-[(3-pyridin-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]oxolane-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3-pyridin-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]oxolane-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155831555
Molecular FormulaC18H20F3N5O5
Molecular Weight443.38 g/mol
Exact Mass443.14
IUPAC NameN-[(3-pyridin-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]oxolane-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1Cn2nnc(-c3cccnc3)c2CO1)C1CCOC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N5O3.C2HF3O2/c22-16(12-3-5-23-9-12)18-7-13-8-21-14(10-24-13)15(19-20-21)11-2-1-4-17-6-11;3-2(4,5)1(6)7/h1-2,4,6,12-13H,3,5,7-10H2,(H,18,22);(H,6,7)
InChIKeyNRGKALVNPZRNGJ-UHFFFAOYSA-N
XLogP1.02
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-pyridin-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]oxolane-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3-pyridin-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]oxolane-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155831555) is N-[(3-pyridin-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]oxolane-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3-pyridin-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]oxolane-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3-pyridin-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]oxolane-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCC1Cn2nnc(-c3cccnc3)c2CO1)C1CCOC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3-pyridin-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]oxolane-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NRGKALVNPZRNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3.C2HF3O2/c22-16(12-3-5-23-9-12)18-7-13-8-21-14(10-24-13)15(19-20-21)11-2-1-4-17-6-11;3-2(4,5)1(6)7/h1-2,4,6,12-13H,3,5,7-10H2,(H,18,22);(H,6,7).
What are the key properties of N-[(3-pyridin-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]oxolane-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[(3-pyridin-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]oxolane-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 443.38 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-pyridin-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]oxolane-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).