1-(5-fluoro-1H-1,2,4-triazol-3-yl)-2-methoxyethanone

C5H6FN3O2 — CID 174877655

IUPAC1-(5-fluoro-1H-1,2,4-triazol-3-yl)-2-methoxyethanone
SMILESCOCC(=O)c1n[nH]c(F)n1
InChIInChI=1S/C5H6FN3O2/c1-11-2-3(10)4-7-5(6)9-8-4/h2H2,1H3,(H,7,8,9)
InChIKeyIVVMFNQWTDYGKC-UHFFFAOYSA-N
MW159.12 g/mol
LogP-0.23
Rot. Bonds3

About 1-(5-fluoro-1H-1,2,4-triazol-3-yl)-2-methoxyethanone

1-(5-fluoro-1H-1,2,4-triazol-3-yl)-2-methoxyethanone (PubChem CID 174877655) has the molecular formula C5H6FN3O2 and a molecular weight of 159.12 g/mol. Its IUPAC name is 1-(5-fluoro-1H-1,2,4-triazol-3-yl)-2-methoxyethanone.

Molecular Properties

Compound Name1-(5-fluoro-1H-1,2,4-triazol-3-yl)-2-methoxyethanone
PubChem CID174877655
Molecular FormulaC5H6FN3O2
Molecular Weight159.12 g/mol
Exact Mass159.04
IUPAC Name1-(5-fluoro-1H-1,2,4-triazol-3-yl)-2-methoxyethanone
SMILESCOCC(=O)c1n[nH]c(F)n1
InChIInChI=1S/C5H6FN3O2/c1-11-2-3(10)4-7-5(6)9-8-4/h2H2,1H3,(H,7,8,9)
InChIKeyIVVMFNQWTDYGKC-UHFFFAOYSA-N
XLogP-0.23
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.12
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-1H-1,2,4-triazol-3-yl)-2-methoxyethanone?
The IUPAC name of 1-(5-fluoro-1H-1,2,4-triazol-3-yl)-2-methoxyethanone (CID 174877655) is 1-(5-fluoro-1H-1,2,4-triazol-3-yl)-2-methoxyethanone.
What is the SMILES notation for 1-(5-fluoro-1H-1,2,4-triazol-3-yl)-2-methoxyethanone?
The canonical SMILES for 1-(5-fluoro-1H-1,2,4-triazol-3-yl)-2-methoxyethanone is COCC(=O)c1n[nH]c(F)n1.
What is the InChIKey of 1-(5-fluoro-1H-1,2,4-triazol-3-yl)-2-methoxyethanone?
The InChIKey is IVVMFNQWTDYGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6FN3O2/c1-11-2-3(10)4-7-5(6)9-8-4/h2H2,1H3,(H,7,8,9).
What are the key properties of 1-(5-fluoro-1H-1,2,4-triazol-3-yl)-2-methoxyethanone?
1-(5-fluoro-1H-1,2,4-triazol-3-yl)-2-methoxyethanone has a molecular weight of 159.12 g/mol, XLogP of -0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-1H-1,2,4-triazol-3-yl)-2-methoxyethanone is sourced from PubChem (CID 174877655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).