ethyl 5-[(2,2,2-trifluoroethylamino)methyl]-1H-1,2,4-triazole-3-carboxylate

C8H11F3N4O2 — CID 79266140

IUPACethyl 5-[(2,2,2-trifluoroethylamino)methyl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(CNCC(F)(F)F)n1
InChIInChI=1S/C8H11F3N4O2/c1-2-17-7(16)6-13-5(14-15-6)3-12-4-8(9,10)11/h12H,2-4H2,1H3,(H,13,14,15)
InChIKeyHBJOHFCIYWQJPA-UHFFFAOYSA-N
MW252.20 g/mol
LogP0.63
Rot. Bonds5

About ethyl 5-[(2,2,2-trifluoroethylamino)methyl]-1H-1,2,4-triazole-3-carboxylate

ethyl 5-[(2,2,2-trifluoroethylamino)methyl]-1H-1,2,4-triazole-3-carboxylate (PubChem CID 79266140) has the molecular formula C8H11F3N4O2 and a molecular weight of 252.20 g/mol. Its IUPAC name is ethyl 5-[(2,2,2-trifluoroethylamino)methyl]-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2,2,2-trifluoroethylamino)methyl]-1H-1,2,4-triazole-3-carboxylate
PubChem CID79266140
Molecular FormulaC8H11F3N4O2
Molecular Weight252.20 g/mol
Exact Mass252.08
IUPAC Nameethyl 5-[(2,2,2-trifluoroethylamino)methyl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(CNCC(F)(F)F)n1
InChIInChI=1S/C8H11F3N4O2/c1-2-17-7(16)6-13-5(14-15-6)3-12-4-8(9,10)11/h12H,2-4H2,1H3,(H,13,14,15)
InChIKeyHBJOHFCIYWQJPA-UHFFFAOYSA-N
XLogP0.63
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,2,2-trifluoroethylamino)methyl]-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-[(2,2,2-trifluoroethylamino)methyl]-1H-1,2,4-triazole-3-carboxylate (CID 79266140) is ethyl 5-[(2,2,2-trifluoroethylamino)methyl]-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2,2,2-trifluoroethylamino)methyl]-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2,2,2-trifluoroethylamino)methyl]-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(CNCC(F)(F)F)n1.
What is the InChIKey of ethyl 5-[(2,2,2-trifluoroethylamino)methyl]-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is HBJOHFCIYWQJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O2/c1-2-17-7(16)6-13-5(14-15-6)3-12-4-8(9,10)11/h12H,2-4H2,1H3,(H,13,14,15).
What are the key properties of ethyl 5-[(2,2,2-trifluoroethylamino)methyl]-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-[(2,2,2-trifluoroethylamino)methyl]-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 252.20 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,2,2-trifluoroethylamino)methyl]-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 79266140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).