6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde

C13H12F4N4O4 — CID 154993189

IUPAC6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde
SMILESCCn1c(CO)nn(-c2nc(OCC(F)(F)F)c(C=O)cc2F)c1=O
InChIInChI=1S/C13H12F4N4O4/c1-2-20-9(5-23)19-21(12(20)24)10-8(14)3-7(4-22)11(18-10)25-6-13(15,16)17/h3-4,23H,2,5-6H2,1H3
InChIKeyLPHRCPZPBMDUHU-UHFFFAOYSA-N
MW364.26 g/mol
LogP0.83
Rot. Bonds6

About 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde

6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde (PubChem CID 154993189) has the molecular formula C13H12F4N4O4 and a molecular weight of 364.26 g/mol. Its IUPAC name is 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde
PubChem CID154993189
Molecular FormulaC13H12F4N4O4
Molecular Weight364.26 g/mol
Exact Mass364.08
IUPAC Name6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde
SMILESCCn1c(CO)nn(-c2nc(OCC(F)(F)F)c(C=O)cc2F)c1=O
InChIInChI=1S/C13H12F4N4O4/c1-2-20-9(5-23)19-21(12(20)24)10-8(14)3-7(4-22)11(18-10)25-6-13(15,16)17/h3-4,23H,2,5-6H2,1H3
InChIKeyLPHRCPZPBMDUHU-UHFFFAOYSA-N
XLogP0.83
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde?
The IUPAC name of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde (CID 154993189) is 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde.
What is the SMILES notation for 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde?
The canonical SMILES for 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde is CCn1c(CO)nn(-c2nc(OCC(F)(F)F)c(C=O)cc2F)c1=O.
What is the InChIKey of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde?
The InChIKey is LPHRCPZPBMDUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4N4O4/c1-2-20-9(5-23)19-21(12(20)24)10-8(14)3-7(4-22)11(18-10)25-6-13(15,16)17/h3-4,23H,2,5-6H2,1H3.
What are the key properties of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde?
6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde has a molecular weight of 364.26 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde is sourced from PubChem (CID 154993189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).