2-[1-(4-methyl-3-oxopentyl)triazol-4-yl]acetyl fluoride

C10H14FN3O2 — CID 170368249

IUPAC2-[1-(4-methyl-3-oxopentyl)triazol-4-yl]acetyl fluoride
SMILESCC(C)C(=O)CCn1cc(CC(=O)F)nn1
InChIInChI=1S/C10H14FN3O2/c1-7(2)9(15)3-4-14-6-8(12-13-14)5-10(11)16/h6-7H,3-5H2,1-2H3
InChIKeyFYYKWQZLCMWWJG-UHFFFAOYSA-N
MW227.24 g/mol
LogP0.93
Rot. Bonds6

About 2-[1-(4-methyl-3-oxopentyl)triazol-4-yl]acetyl fluoride

2-[1-(4-methyl-3-oxopentyl)triazol-4-yl]acetyl fluoride (PubChem CID 170368249) has the molecular formula C10H14FN3O2 and a molecular weight of 227.24 g/mol. Its IUPAC name is 2-[1-(4-methyl-3-oxopentyl)triazol-4-yl]acetyl fluoride.

Molecular Properties

Compound Name2-[1-(4-methyl-3-oxopentyl)triazol-4-yl]acetyl fluoride
PubChem CID170368249
Molecular FormulaC10H14FN3O2
Molecular Weight227.24 g/mol
Exact Mass227.11
IUPAC Name2-[1-(4-methyl-3-oxopentyl)triazol-4-yl]acetyl fluoride
SMILESCC(C)C(=O)CCn1cc(CC(=O)F)nn1
InChIInChI=1S/C10H14FN3O2/c1-7(2)9(15)3-4-14-6-8(12-13-14)5-10(11)16/h6-7H,3-5H2,1-2H3
InChIKeyFYYKWQZLCMWWJG-UHFFFAOYSA-N
XLogP0.93
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methyl-3-oxopentyl)triazol-4-yl]acetyl fluoride?
The IUPAC name of 2-[1-(4-methyl-3-oxopentyl)triazol-4-yl]acetyl fluoride (CID 170368249) is 2-[1-(4-methyl-3-oxopentyl)triazol-4-yl]acetyl fluoride.
What is the SMILES notation for 2-[1-(4-methyl-3-oxopentyl)triazol-4-yl]acetyl fluoride?
The canonical SMILES for 2-[1-(4-methyl-3-oxopentyl)triazol-4-yl]acetyl fluoride is CC(C)C(=O)CCn1cc(CC(=O)F)nn1.
What is the InChIKey of 2-[1-(4-methyl-3-oxopentyl)triazol-4-yl]acetyl fluoride?
The InChIKey is FYYKWQZLCMWWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FN3O2/c1-7(2)9(15)3-4-14-6-8(12-13-14)5-10(11)16/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-[1-(4-methyl-3-oxopentyl)triazol-4-yl]acetyl fluoride?
2-[1-(4-methyl-3-oxopentyl)triazol-4-yl]acetyl fluoride has a molecular weight of 227.24 g/mol, XLogP of 0.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methyl-3-oxopentyl)triazol-4-yl]acetyl fluoride is sourced from PubChem (CID 170368249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).