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

C9H11F3N4O4 — CID 82202437

IUPAC1-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCOCCNC(=O)Cn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C9H11F3N4O4/c1-20-3-2-13-5(17)4-16-7(9(10,11)12)6(8(18)19)14-15-16/h2-4H2,1H3,(H,13,17)(H,18,19)
InChIKeyYZQKFXCMHZTZKS-UHFFFAOYSA-N
MW296.21 g/mol
LogP-0.24
Rot. Bonds6

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

1-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 82202437) has the molecular formula C9H11F3N4O4 and a molecular weight of 296.21 g/mol. Its IUPAC name is 1-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID82202437
Molecular FormulaC9H11F3N4O4
Molecular Weight296.21 g/mol
Exact Mass296.07
IUPAC Name1-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCOCCNC(=O)Cn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C9H11F3N4O4/c1-20-3-2-13-5(17)4-16-7(9(10,11)12)6(8(18)19)14-15-16/h2-4H2,1H3,(H,13,17)(H,18,19)
InChIKeyYZQKFXCMHZTZKS-UHFFFAOYSA-N
XLogP-0.24
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 82202437) is 1-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is COCCNC(=O)Cn1nnc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is YZQKFXCMHZTZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O4/c1-20-3-2-13-5(17)4-16-7(9(10,11)12)6(8(18)19)14-15-16/h2-4H2,1H3,(H,13,17)(H,18,19).
What are the key properties of 1-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 296.21 g/mol, XLogP of -0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82202437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).