1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid

C10H13F3N4O4 — CID 102642682

IUPAC1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCOCCNC(=O)C(C)n1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C10H13F3N4O4/c1-5(8(18)14-3-4-21-2)17-7(10(11,12)13)6(9(19)20)15-16-17/h5H,3-4H2,1-2H3,(H,14,18)(H,19,20)
InChIKeyOVXYDRKVKSNQEA-UHFFFAOYSA-N
MW310.23 g/mol
LogP0.32
Rot. Bonds6

About 1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid

1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 102642682) has the molecular formula C10H13F3N4O4 and a molecular weight of 310.23 g/mol. Its IUPAC name is 1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID102642682
Molecular FormulaC10H13F3N4O4
Molecular Weight310.23 g/mol
Exact Mass310.09
IUPAC Name1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCOCCNC(=O)C(C)n1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C10H13F3N4O4/c1-5(8(18)14-3-4-21-2)17-7(10(11,12)13)6(9(19)20)15-16-17/h5H,3-4H2,1-2H3,(H,14,18)(H,19,20)
InChIKeyOVXYDRKVKSNQEA-UHFFFAOYSA-N
XLogP0.32
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 102642682) is 1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid is COCCNC(=O)C(C)n1nnc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is OVXYDRKVKSNQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O4/c1-5(8(18)14-3-4-21-2)17-7(10(11,12)13)6(9(19)20)15-16-17/h5H,3-4H2,1-2H3,(H,14,18)(H,19,20).
What are the key properties of 1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 310.23 g/mol, XLogP of 0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102642682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).