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

C8H9F3N4O3 — CID 66290204

IUPAC2-[4-[methyl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid
SMILESCN(CC(F)(F)F)C(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C8H9F3N4O3/c1-14(4-8(9,10)11)7(18)5-2-15(13-12-5)3-6(16)17/h2H,3-4H2,1H3,(H,16,17)
InChIKeyGALKFTXQNTYLKF-UHFFFAOYSA-N
MW266.18 g/mol
LogP-0.00
Rot. Bonds4

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

2-[4-[methyl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid (PubChem CID 66290204) has the molecular formula C8H9F3N4O3 and a molecular weight of 266.18 g/mol. Its IUPAC name is 2-[4-[methyl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[methyl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid
PubChem CID66290204
Molecular FormulaC8H9F3N4O3
Molecular Weight266.18 g/mol
Exact Mass266.06
IUPAC Name2-[4-[methyl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid
SMILESCN(CC(F)(F)F)C(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C8H9F3N4O3/c1-14(4-8(9,10)11)7(18)5-2-15(13-12-5)3-6(16)17/h2H,3-4H2,1H3,(H,16,17)
InChIKeyGALKFTXQNTYLKF-UHFFFAOYSA-N
XLogP-0.00
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[methyl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[methyl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid (CID 66290204) is 2-[4-[methyl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[methyl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[methyl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid is CN(CC(F)(F)F)C(=O)c1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[methyl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid?
The InChIKey is GALKFTXQNTYLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O3/c1-14(4-8(9,10)11)7(18)5-2-15(13-12-5)3-6(16)17/h2H,3-4H2,1H3,(H,16,17).
What are the key properties of 2-[4-[methyl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid?
2-[4-[methyl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid has a molecular weight of 266.18 g/mol, XLogP of -0.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[methyl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 66290204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).