5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pentan-2-yloxybenzaldehyde

C17H22FN3O4 — CID 134469976

IUPAC5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pentan-2-yloxybenzaldehyde
SMILESCCCC(C)Oc1cc(-n2nc(C(C)O)n(C)c2=O)c(F)cc1C=O
InChIInChI=1S/C17H22FN3O4/c1-5-6-10(2)25-15-8-14(13(18)7-12(15)9-22)21-17(24)20(4)16(19-21)11(3)23/h7-11,23H,5-6H2,1-4H3
InChIKeyHGQJEQZGNMCXDK-UHFFFAOYSA-N
MW351.38 g/mol
LogP2.14
Rot. Bonds7

About 5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pentan-2-yloxybenzaldehyde

5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pentan-2-yloxybenzaldehyde (PubChem CID 134469976) has the molecular formula C17H22FN3O4 and a molecular weight of 351.38 g/mol. Its IUPAC name is 5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pentan-2-yloxybenzaldehyde.

Molecular Properties

Compound Name5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pentan-2-yloxybenzaldehyde
PubChem CID134469976
Molecular FormulaC17H22FN3O4
Molecular Weight351.38 g/mol
Exact Mass351.16
IUPAC Name5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pentan-2-yloxybenzaldehyde
SMILESCCCC(C)Oc1cc(-n2nc(C(C)O)n(C)c2=O)c(F)cc1C=O
InChIInChI=1S/C17H22FN3O4/c1-5-6-10(2)25-15-8-14(13(18)7-12(15)9-22)21-17(24)20(4)16(19-21)11(3)23/h7-11,23H,5-6H2,1-4H3
InChIKeyHGQJEQZGNMCXDK-UHFFFAOYSA-N
XLogP2.14
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pentan-2-yloxybenzaldehyde?
The IUPAC name of 5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pentan-2-yloxybenzaldehyde (CID 134469976) is 5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pentan-2-yloxybenzaldehyde.
What is the SMILES notation for 5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pentan-2-yloxybenzaldehyde?
The canonical SMILES for 5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pentan-2-yloxybenzaldehyde is CCCC(C)Oc1cc(-n2nc(C(C)O)n(C)c2=O)c(F)cc1C=O.
What is the InChIKey of 5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pentan-2-yloxybenzaldehyde?
The InChIKey is HGQJEQZGNMCXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O4/c1-5-6-10(2)25-15-8-14(13(18)7-12(15)9-22)21-17(24)20(4)16(19-21)11(3)23/h7-11,23H,5-6H2,1-4H3.
What are the key properties of 5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pentan-2-yloxybenzaldehyde?
5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pentan-2-yloxybenzaldehyde has a molecular weight of 351.38 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pentan-2-yloxybenzaldehyde is sourced from PubChem (CID 134469976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).