ethyl 5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole-4-carboxylate

C7H6F5N3O2 — CID 90481223

IUPACethyl 5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1C(F)(F)C(F)(F)F
InChIInChI=1S/C7H6F5N3O2/c1-2-17-5(16)3-4(14-15-13-3)6(8,9)7(10,11)12/h2H2,1H3,(H,13,14,15)
InChIKeyVHTUVVMNJJEDJC-UHFFFAOYSA-N
MW259.13 g/mol
LogP1.64
Rot. Bonds3

About ethyl 5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole-4-carboxylate

ethyl 5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole-4-carboxylate (PubChem CID 90481223) has the molecular formula C7H6F5N3O2 and a molecular weight of 259.13 g/mol. Its IUPAC name is ethyl 5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole-4-carboxylate
PubChem CID90481223
Molecular FormulaC7H6F5N3O2
Molecular Weight259.13 g/mol
Exact Mass259.04
IUPAC Nameethyl 5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1C(F)(F)C(F)(F)F
InChIInChI=1S/C7H6F5N3O2/c1-2-17-5(16)3-4(14-15-13-3)6(8,9)7(10,11)12/h2H2,1H3,(H,13,14,15)
InChIKeyVHTUVVMNJJEDJC-UHFFFAOYSA-N
XLogP1.64
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.13
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole-4-carboxylate (CID 90481223) is ethyl 5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole-4-carboxylate?
The InChIKey is VHTUVVMNJJEDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F5N3O2/c1-2-17-5(16)3-4(14-15-13-3)6(8,9)7(10,11)12/h2H2,1H3,(H,13,14,15).
What are the key properties of ethyl 5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole-4-carboxylate?
ethyl 5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole-4-carboxylate has a molecular weight of 259.13 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 90481223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).