N-ethyl-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide

C7H9F3N4O — CID 78988551

IUPACN-ethyl-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide
SMILESCCN(CC(F)(F)F)C(=O)c1cn[nH]n1
InChIInChI=1S/C7H9F3N4O/c1-2-14(4-7(8,9)10)6(15)5-3-11-13-12-5/h3H,2,4H2,1H3,(H,11,12,13)
InChIKeyNPZWZEYWRFTBBE-UHFFFAOYSA-N
MW222.17 g/mol
LogP0.83
Rot. Bonds3

About N-ethyl-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide

N-ethyl-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide (PubChem CID 78988551) has the molecular formula C7H9F3N4O and a molecular weight of 222.17 g/mol. Its IUPAC name is N-ethyl-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide
PubChem CID78988551
Molecular FormulaC7H9F3N4O
Molecular Weight222.17 g/mol
Exact Mass222.07
IUPAC NameN-ethyl-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide
SMILESCCN(CC(F)(F)F)C(=O)c1cn[nH]n1
InChIInChI=1S/C7H9F3N4O/c1-2-14(4-7(8,9)10)6(15)5-3-11-13-12-5/h3H,2,4H2,1H3,(H,11,12,13)
InChIKeyNPZWZEYWRFTBBE-UHFFFAOYSA-N
XLogP0.83
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide?
The IUPAC name of N-ethyl-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide (CID 78988551) is N-ethyl-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide.
What is the SMILES notation for N-ethyl-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide?
The canonical SMILES for N-ethyl-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide is CCN(CC(F)(F)F)C(=O)c1cn[nH]n1.
What is the InChIKey of N-ethyl-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide?
The InChIKey is NPZWZEYWRFTBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4O/c1-2-14(4-7(8,9)10)6(15)5-3-11-13-12-5/h3H,2,4H2,1H3,(H,11,12,13).
What are the key properties of N-ethyl-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide?
N-ethyl-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide has a molecular weight of 222.17 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 78988551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).