2-(3,6-difluoro-5-isocyano-2-pyridinyl)-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one

C16H17F2N5O3 — CID 169021414

IUPAC2-(3,6-difluoro-5-isocyano-2-pyridinyl)-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one
SMILES[C-]#[N+]c1cc(F)c(-n2nc(COC3CCCCO3)n(CC)c2=O)nc1F
InChIInChI=1S/C16H17F2N5O3/c1-3-22-12(9-26-13-6-4-5-7-25-13)21-23(16(22)24)15-10(17)8-11(19-2)14(18)20-15/h8,13H,3-7,9H2,1H3
InChIKeyQYNMDWZUMQNRLN-UHFFFAOYSA-N
MW365.34 g/mol
LogP2.32
Rot. Bonds5

About 2-(3,6-difluoro-5-isocyano-2-pyridinyl)-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one

2-(3,6-difluoro-5-isocyano-2-pyridinyl)-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one (PubChem CID 169021414) has the molecular formula C16H17F2N5O3 and a molecular weight of 365.34 g/mol. Its IUPAC name is 2-(3,6-difluoro-5-isocyano-2-pyridinyl)-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(3,6-difluoro-5-isocyano-2-pyridinyl)-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one
PubChem CID169021414
Molecular FormulaC16H17F2N5O3
Molecular Weight365.34 g/mol
Exact Mass365.13
IUPAC Name2-(3,6-difluoro-5-isocyano-2-pyridinyl)-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one
SMILES[C-]#[N+]c1cc(F)c(-n2nc(COC3CCCCO3)n(CC)c2=O)nc1F
InChIInChI=1S/C16H17F2N5O3/c1-3-22-12(9-26-13-6-4-5-7-25-13)21-23(16(22)24)15-10(17)8-11(19-2)14(18)20-15/h8,13H,3-7,9H2,1H3
InChIKeyQYNMDWZUMQNRLN-UHFFFAOYSA-N
XLogP2.32
TPSA75.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6-difluoro-5-isocyano-2-pyridinyl)-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-(3,6-difluoro-5-isocyano-2-pyridinyl)-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one (CID 169021414) is 2-(3,6-difluoro-5-isocyano-2-pyridinyl)-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(3,6-difluoro-5-isocyano-2-pyridinyl)-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-(3,6-difluoro-5-isocyano-2-pyridinyl)-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one is [C-]#[N+]c1cc(F)c(-n2nc(COC3CCCCO3)n(CC)c2=O)nc1F.
What is the InChIKey of 2-(3,6-difluoro-5-isocyano-2-pyridinyl)-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one?
The InChIKey is QYNMDWZUMQNRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N5O3/c1-3-22-12(9-26-13-6-4-5-7-25-13)21-23(16(22)24)15-10(17)8-11(19-2)14(18)20-15/h8,13H,3-7,9H2,1H3.
What are the key properties of 2-(3,6-difluoro-5-isocyano-2-pyridinyl)-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one?
2-(3,6-difluoro-5-isocyano-2-pyridinyl)-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one has a molecular weight of 365.34 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-difluoro-5-isocyano-2-pyridinyl)-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 169021414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).