N-(2,2,2-trifluoroethoxy)-2H-triazole-4-carboxamide

C5H5F3N4O2 — CID 81339764

IUPACN-(2,2,2-trifluoroethoxy)-2H-triazole-4-carboxamide
SMILESO=C(NOCC(F)(F)F)c1cn[nH]n1
InChIInChI=1S/C5H5F3N4O2/c6-5(7,8)2-14-11-4(13)3-1-9-12-10-3/h1H,2H2,(H,11,13)(H,9,10,12)
InChIKeyLTQJWCHFYPYQBF-UHFFFAOYSA-N
MW210.11 g/mol
LogP0.03
Rot. Bonds3

About N-(2,2,2-trifluoroethoxy)-2H-triazole-4-carboxamide

N-(2,2,2-trifluoroethoxy)-2H-triazole-4-carboxamide (PubChem CID 81339764) has the molecular formula C5H5F3N4O2 and a molecular weight of 210.11 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethoxy)-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,2,2-trifluoroethoxy)-2H-triazole-4-carboxamide
PubChem CID81339764
Molecular FormulaC5H5F3N4O2
Molecular Weight210.11 g/mol
Exact Mass210.04
IUPAC NameN-(2,2,2-trifluoroethoxy)-2H-triazole-4-carboxamide
SMILESO=C(NOCC(F)(F)F)c1cn[nH]n1
InChIInChI=1S/C5H5F3N4O2/c6-5(7,8)2-14-11-4(13)3-1-9-12-10-3/h1H,2H2,(H,11,13)(H,9,10,12)
InChIKeyLTQJWCHFYPYQBF-UHFFFAOYSA-N
XLogP0.03
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.11
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-(2,2,2-trifluoroethoxy)-2H-triazole-4-carboxamide?
The IUPAC name of N-(2,2,2-trifluoroethoxy)-2H-triazole-4-carboxamide (CID 81339764) is N-(2,2,2-trifluoroethoxy)-2H-triazole-4-carboxamide.
What is the SMILES notation for N-(2,2,2-trifluoroethoxy)-2H-triazole-4-carboxamide?
The canonical SMILES for N-(2,2,2-trifluoroethoxy)-2H-triazole-4-carboxamide is O=C(NOCC(F)(F)F)c1cn[nH]n1.
What is the InChIKey of N-(2,2,2-trifluoroethoxy)-2H-triazole-4-carboxamide?
The InChIKey is LTQJWCHFYPYQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3N4O2/c6-5(7,8)2-14-11-4(13)3-1-9-12-10-3/h1H,2H2,(H,11,13)(H,9,10,12).
What are the key properties of N-(2,2,2-trifluoroethoxy)-2H-triazole-4-carboxamide?
N-(2,2,2-trifluoroethoxy)-2H-triazole-4-carboxamide has a molecular weight of 210.11 g/mol, XLogP of 0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,2-trifluoroethoxy)-2H-triazole-4-carboxamide is sourced from PubChem (CID 81339764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).