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

C9H11F3N4O4 — CID 66288366

IUPAC2-[4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)NCCOCC(F)(F)F)nn1
InChIInChI=1S/C9H11F3N4O4/c10-9(11,12)5-20-2-1-13-8(19)6-3-16(15-14-6)4-7(17)18/h3H,1-2,4-5H2,(H,13,19)(H,17,18)
InChIKeyWFESYBJDWIOHSP-UHFFFAOYSA-N
MW296.21 g/mol
LogP-0.33
Rot. Bonds7

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

2-[4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid (PubChem CID 66288366) has the molecular formula C9H11F3N4O4 and a molecular weight of 296.21 g/mol. Its IUPAC name is 2-[4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid
PubChem CID66288366
Molecular FormulaC9H11F3N4O4
Molecular Weight296.21 g/mol
Exact Mass296.07
IUPAC Name2-[4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)NCCOCC(F)(F)F)nn1
InChIInChI=1S/C9H11F3N4O4/c10-9(11,12)5-20-2-1-13-8(19)6-3-16(15-14-6)4-7(17)18/h3H,1-2,4-5H2,(H,13,19)(H,17,18)
InChIKeyWFESYBJDWIOHSP-UHFFFAOYSA-N
XLogP-0.33
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]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

Related Compounds

2-[4-(2-ethoxyethylcarbamoyl)triazol-1-yl]acetic acid
CID 66288954
2-[4-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 106240403
2-[4-(3-propoxypropylcarbamoyl)triazol-1-yl]acetic acid
CID 82944582
2-[4-(2-cyclohexyloxyethylcarbamoyl)triazol-1-yl]acetic acid
CID 66288158
2-[4-(2-cyclohexylethylcarbamoyl)triazol-1-yl]acetic acid
CID 66290825
2-[4-(2-thiomorpholin-4-ylethylcarbamoyl)triazol-1-yl]acetic acid
CID 106326770
2-[4-(1H-pyrazol-4-ylmethylcarbamoyl)triazol-1-yl]acetic acid
CID 66289594
2-[4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 80689290
2-[4-[2-(2-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 79756022
2-[4-(1-methoxypropan-2-ylcarbamoyl)triazol-1-yl]acetic acid
CID 66290810
2-[4-(2H-tetrazol-5-ylmethylcarbamoyl)triazol-1-yl]acetic acid
CID 66288972
2-[4-[2-(oxolan-3-yl)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 114131907

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid (CID 66288366) is 2-[4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(C(=O)NCCOCC(F)(F)F)nn1.
What is the InChIKey of 2-[4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid?
The InChIKey is WFESYBJDWIOHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O4/c10-9(11,12)5-20-2-1-13-8(19)6-3-16(15-14-6)4-7(17)18/h3H,1-2,4-5H2,(H,13,19)(H,17,18).
What are the key properties of 2-[4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid?
2-[4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid has a molecular weight of 296.21 g/mol, XLogP of -0.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 66288366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).