(2H-triazole-4-carbonylamino) 2,2,2-trifluoroacetate

C5H3F3N4O3 — CID 175422265

IUPAC(2H-triazole-4-carbonylamino) 2,2,2-trifluoroacetate
SMILESO=C(NOC(=O)C(F)(F)F)c1cn[nH]n1
InChIInChI=1S/C5H3F3N4O3/c6-5(7,8)4(14)15-11-3(13)2-1-9-12-10-2/h1H,(H,11,13)(H,9,10,12)
InChIKeyVMNIEUILHQAQHV-UHFFFAOYSA-N
MW224.10 g/mol
LogP-0.44
Rot. Bonds1

About (2H-triazole-4-carbonylamino) 2,2,2-trifluoroacetate

(2H-triazole-4-carbonylamino) 2,2,2-trifluoroacetate (PubChem CID 175422265) has the molecular formula C5H3F3N4O3 and a molecular weight of 224.10 g/mol. Its IUPAC name is (2H-triazole-4-carbonylamino) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2H-triazole-4-carbonylamino) 2,2,2-trifluoroacetate
PubChem CID175422265
Molecular FormulaC5H3F3N4O3
Molecular Weight224.10 g/mol
Exact Mass224.02
IUPAC Name(2H-triazole-4-carbonylamino) 2,2,2-trifluoroacetate
SMILESO=C(NOC(=O)C(F)(F)F)c1cn[nH]n1
InChIInChI=1S/C5H3F3N4O3/c6-5(7,8)4(14)15-11-3(13)2-1-9-12-10-2/h1H,(H,11,13)(H,9,10,12)
InChIKeyVMNIEUILHQAQHV-UHFFFAOYSA-N
XLogP-0.44
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.10
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2H-triazole-4-carbonylamino) 2,2,2-trifluoroacetate?
The IUPAC name of (2H-triazole-4-carbonylamino) 2,2,2-trifluoroacetate (CID 175422265) is (2H-triazole-4-carbonylamino) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2H-triazole-4-carbonylamino) 2,2,2-trifluoroacetate?
The canonical SMILES for (2H-triazole-4-carbonylamino) 2,2,2-trifluoroacetate is O=C(NOC(=O)C(F)(F)F)c1cn[nH]n1.
What is the InChIKey of (2H-triazole-4-carbonylamino) 2,2,2-trifluoroacetate?
The InChIKey is VMNIEUILHQAQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3N4O3/c6-5(7,8)4(14)15-11-3(13)2-1-9-12-10-2/h1H,(H,11,13)(H,9,10,12).
What are the key properties of (2H-triazole-4-carbonylamino) 2,2,2-trifluoroacetate?
(2H-triazole-4-carbonylamino) 2,2,2-trifluoroacetate has a molecular weight of 224.10 g/mol, XLogP of -0.44, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2H-triazole-4-carbonylamino) 2,2,2-trifluoroacetate is sourced from PubChem (CID 175422265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).