1-[2-[methyl(3,3,3-trifluoropropyl)amino]-2-oxoethyl]triazole-4-carboxylic acid

C9H11F3N4O3 — CID 66289974

IUPAC1-[2-[methyl(3,3,3-trifluoropropyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCN(CCC(F)(F)F)C(=O)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C9H11F3N4O3/c1-15(3-2-9(10,11)12)7(17)5-16-4-6(8(18)19)13-14-16/h4H,2-3,5H2,1H3,(H,18,19)
InChIKeyOBMNPWVTMSSNRN-UHFFFAOYSA-N
MW280.21 g/mol
LogP0.39
Rot. Bonds5

About 1-[2-[methyl(3,3,3-trifluoropropyl)amino]-2-oxoethyl]triazole-4-carboxylic acid

1-[2-[methyl(3,3,3-trifluoropropyl)amino]-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 66289974) has the molecular formula C9H11F3N4O3 and a molecular weight of 280.21 g/mol. Its IUPAC name is 1-[2-[methyl(3,3,3-trifluoropropyl)amino]-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[methyl(3,3,3-trifluoropropyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID66289974
Molecular FormulaC9H11F3N4O3
Molecular Weight280.21 g/mol
Exact Mass280.08
IUPAC Name1-[2-[methyl(3,3,3-trifluoropropyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCN(CCC(F)(F)F)C(=O)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C9H11F3N4O3/c1-15(3-2-9(10,11)12)7(17)5-16-4-6(8(18)19)13-14-16/h4H,2-3,5H2,1H3,(H,18,19)
InChIKeyOBMNPWVTMSSNRN-UHFFFAOYSA-N
XLogP0.39
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[methyl(3,3,3-trifluoropropyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[methyl(3,3,3-trifluoropropyl)amino]-2-oxoethyl]triazole-4-carboxylic acid (CID 66289974) is 1-[2-[methyl(3,3,3-trifluoropropyl)amino]-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[methyl(3,3,3-trifluoropropyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[methyl(3,3,3-trifluoropropyl)amino]-2-oxoethyl]triazole-4-carboxylic acid is CN(CCC(F)(F)F)C(=O)Cn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-[methyl(3,3,3-trifluoropropyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is OBMNPWVTMSSNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O3/c1-15(3-2-9(10,11)12)7(17)5-16-4-6(8(18)19)13-14-16/h4H,2-3,5H2,1H3,(H,18,19).
What are the key properties of 1-[2-[methyl(3,3,3-trifluoropropyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-[methyl(3,3,3-trifluoropropyl)amino]-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 280.21 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[methyl(3,3,3-trifluoropropyl)amino]-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 66289974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).