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

C7H7F3N4O3 — CID 82211226

IUPAC1-[2-(methylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCNC(=O)Cn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C7H7F3N4O3/c1-11-3(15)2-14-5(7(8,9)10)4(6(16)17)12-13-14/h2H2,1H3,(H,11,15)(H,16,17)
InChIKeyBJECLWNVIFESPS-UHFFFAOYSA-N
MW252.15 g/mol
LogP-0.26
Rot. Bonds3

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

1-[2-(methylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 82211226) has the molecular formula C7H7F3N4O3 and a molecular weight of 252.15 g/mol. Its IUPAC name is 1-[2-(methylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(methylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID82211226
Molecular FormulaC7H7F3N4O3
Molecular Weight252.15 g/mol
Exact Mass252.05
IUPAC Name1-[2-(methylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCNC(=O)Cn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C7H7F3N4O3/c1-11-3(15)2-14-5(7(8,9)10)4(6(16)17)12-13-14/h2H2,1H3,(H,11,15)(H,16,17)
InChIKeyBJECLWNVIFESPS-UHFFFAOYSA-N
XLogP-0.26
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(methylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 82211226) is 1-[2-(methylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(methylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(methylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is CNC(=O)Cn1nnc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-[2-(methylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is BJECLWNVIFESPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N4O3/c1-11-3(15)2-14-5(7(8,9)10)4(6(16)17)12-13-14/h2H2,1H3,(H,11,15)(H,16,17).
What are the key properties of 1-[2-(methylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-[2-(methylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 252.15 g/mol, XLogP of -0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82211226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).