2-[4-[methyl(3,3,3-trifluoropropyl)carbamoyl]triazol-1-yl]acetic acid

C9H11F3N4O3 — CID 66287740

IUPAC2-[4-[methyl(3,3,3-trifluoropropyl)carbamoyl]triazol-1-yl]acetic acid
SMILESCN(CCC(F)(F)F)C(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C9H11F3N4O3/c1-15(3-2-9(10,11)12)8(19)6-4-16(14-13-6)5-7(17)18/h4H,2-3,5H2,1H3,(H,17,18)
InChIKeyVJEXHAKZLNIJFI-UHFFFAOYSA-N
MW280.21 g/mol
LogP0.39
Rot. Bonds5

About 2-[4-[methyl(3,3,3-trifluoropropyl)carbamoyl]triazol-1-yl]acetic acid

2-[4-[methyl(3,3,3-trifluoropropyl)carbamoyl]triazol-1-yl]acetic acid (PubChem CID 66287740) has the molecular formula C9H11F3N4O3 and a molecular weight of 280.21 g/mol. Its IUPAC name is 2-[4-[methyl(3,3,3-trifluoropropyl)carbamoyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[methyl(3,3,3-trifluoropropyl)carbamoyl]triazol-1-yl]acetic acid
PubChem CID66287740
Molecular FormulaC9H11F3N4O3
Molecular Weight280.21 g/mol
Exact Mass280.08
IUPAC Name2-[4-[methyl(3,3,3-trifluoropropyl)carbamoyl]triazol-1-yl]acetic acid
SMILESCN(CCC(F)(F)F)C(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C9H11F3N4O3/c1-15(3-2-9(10,11)12)8(19)6-4-16(14-13-6)5-7(17)18/h4H,2-3,5H2,1H3,(H,17,18)
InChIKeyVJEXHAKZLNIJFI-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

Analyze 2-[4-[methyl(3,3,3-trifluoropropyl)carbamoyl]triazol-1-yl]acetic 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 2-[4-[methyl(3,3,3-trifluoropropyl)carbamoyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[methyl(3,3,3-trifluoropropyl)carbamoyl]triazol-1-yl]acetic acid (CID 66287740) is 2-[4-[methyl(3,3,3-trifluoropropyl)carbamoyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[methyl(3,3,3-trifluoropropyl)carbamoyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[methyl(3,3,3-trifluoropropyl)carbamoyl]triazol-1-yl]acetic acid is CN(CCC(F)(F)F)C(=O)c1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[methyl(3,3,3-trifluoropropyl)carbamoyl]triazol-1-yl]acetic acid?
The InChIKey is VJEXHAKZLNIJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O3/c1-15(3-2-9(10,11)12)8(19)6-4-16(14-13-6)5-7(17)18/h4H,2-3,5H2,1H3,(H,17,18).
What are the key properties of 2-[4-[methyl(3,3,3-trifluoropropyl)carbamoyl]triazol-1-yl]acetic acid?
2-[4-[methyl(3,3,3-trifluoropropyl)carbamoyl]triazol-1-yl]acetic 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 2-[4-[methyl(3,3,3-trifluoropropyl)carbamoyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 66287740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).