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

C9H12FN3O4 — CID 134990053

IUPACdiethyl 2-(3-fluoro-1H-1,2,4-triazol-5-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1nc(F)n[nH]1
InChIInChI=1S/C9H12FN3O4/c1-3-16-7(14)5(8(15)17-4-2)6-11-9(10)13-12-6/h5H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyHYCMXWIKJKSFHY-UHFFFAOYSA-N
MW245.21 g/mol
LogP0.15
Rot. Bonds5

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

diethyl 2-(3-fluoro-1H-1,2,4-triazol-5-yl)propanedioate (PubChem CID 134990053) has the molecular formula C9H12FN3O4 and a molecular weight of 245.21 g/mol. Its IUPAC name is diethyl 2-(3-fluoro-1H-1,2,4-triazol-5-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-fluoro-1H-1,2,4-triazol-5-yl)propanedioate
PubChem CID134990053
Molecular FormulaC9H12FN3O4
Molecular Weight245.21 g/mol
Exact Mass245.08
IUPAC Namediethyl 2-(3-fluoro-1H-1,2,4-triazol-5-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1nc(F)n[nH]1
InChIInChI=1S/C9H12FN3O4/c1-3-16-7(14)5(8(15)17-4-2)6-11-9(10)13-12-6/h5H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyHYCMXWIKJKSFHY-UHFFFAOYSA-N
XLogP0.15
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.21
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-fluoro-1H-1,2,4-triazol-5-yl)propanedioate?
The IUPAC name of diethyl 2-(3-fluoro-1H-1,2,4-triazol-5-yl)propanedioate (CID 134990053) is diethyl 2-(3-fluoro-1H-1,2,4-triazol-5-yl)propanedioate.
What is the SMILES notation for diethyl 2-(3-fluoro-1H-1,2,4-triazol-5-yl)propanedioate?
The canonical SMILES for diethyl 2-(3-fluoro-1H-1,2,4-triazol-5-yl)propanedioate is CCOC(=O)C(C(=O)OCC)c1nc(F)n[nH]1.
What is the InChIKey of diethyl 2-(3-fluoro-1H-1,2,4-triazol-5-yl)propanedioate?
The InChIKey is HYCMXWIKJKSFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3O4/c1-3-16-7(14)5(8(15)17-4-2)6-11-9(10)13-12-6/h5H,3-4H2,1-2H3,(H,11,12,13).
What are the key properties of diethyl 2-(3-fluoro-1H-1,2,4-triazol-5-yl)propanedioate?
diethyl 2-(3-fluoro-1H-1,2,4-triazol-5-yl)propanedioate has a molecular weight of 245.21 g/mol, XLogP of 0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-fluoro-1H-1,2,4-triazol-5-yl)propanedioate is sourced from PubChem (CID 134990053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).