2-[4-(2,2,2-trifluoroethylcarbamoyl)triazol-1-yl]acetic acid

C7H7F3N4O3 — CID 66290604

IUPAC2-[4-(2,2,2-trifluoroethylcarbamoyl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)NCC(F)(F)F)nn1
InChIInChI=1S/C7H7F3N4O3/c8-7(9,10)3-11-6(17)4-1-14(13-12-4)2-5(15)16/h1H,2-3H2,(H,11,17)(H,15,16)
InChIKeyGLDAMYJHGHIHFR-UHFFFAOYSA-N
MW252.15 g/mol
LogP-0.35
Rot. Bonds4

About 2-[4-(2,2,2-trifluoroethylcarbamoyl)triazol-1-yl]acetic acid

2-[4-(2,2,2-trifluoroethylcarbamoyl)triazol-1-yl]acetic acid (PubChem CID 66290604) has the molecular formula C7H7F3N4O3 and a molecular weight of 252.15 g/mol. Its IUPAC name is 2-[4-(2,2,2-trifluoroethylcarbamoyl)triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,2,2-trifluoroethylcarbamoyl)triazol-1-yl]acetic acid
PubChem CID66290604
Molecular FormulaC7H7F3N4O3
Molecular Weight252.15 g/mol
Exact Mass252.05
IUPAC Name2-[4-(2,2,2-trifluoroethylcarbamoyl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)NCC(F)(F)F)nn1
InChIInChI=1S/C7H7F3N4O3/c8-7(9,10)3-11-6(17)4-1-14(13-12-4)2-5(15)16/h1H,2-3H2,(H,11,17)(H,15,16)
InChIKeyGLDAMYJHGHIHFR-UHFFFAOYSA-N
XLogP-0.35
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-(2,2,2-trifluoroethylcarbamoyl)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-(2,2,2-trifluoroethylcarbamoyl)triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(2,2,2-trifluoroethylcarbamoyl)triazol-1-yl]acetic acid (CID 66290604) is 2-[4-(2,2,2-trifluoroethylcarbamoyl)triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2,2,2-trifluoroethylcarbamoyl)triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2,2,2-trifluoroethylcarbamoyl)triazol-1-yl]acetic acid is O=C(O)Cn1cc(C(=O)NCC(F)(F)F)nn1.
What is the InChIKey of 2-[4-(2,2,2-trifluoroethylcarbamoyl)triazol-1-yl]acetic acid?
The InChIKey is GLDAMYJHGHIHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N4O3/c8-7(9,10)3-11-6(17)4-1-14(13-12-4)2-5(15)16/h1H,2-3H2,(H,11,17)(H,15,16).
What are the key properties of 2-[4-(2,2,2-trifluoroethylcarbamoyl)triazol-1-yl]acetic acid?
2-[4-(2,2,2-trifluoroethylcarbamoyl)triazol-1-yl]acetic acid has a molecular weight of 252.15 g/mol, XLogP of -0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2,2-trifluoroethylcarbamoyl)triazol-1-yl]acetic acid is sourced from PubChem (CID 66290604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).