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

C7H7F4N3O2 — CID 165462439

IUPACethyl 5-(1,1,2,2-tetrafluoroethyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1C(F)(F)C(F)F
InChIInChI=1S/C7H7F4N3O2/c1-2-16-5(15)3-4(13-14-12-3)7(10,11)6(8)9/h6H,2H2,1H3,(H,12,13,14)
InChIKeyXTFIOVCZFSZHMD-UHFFFAOYSA-N
MW241.14 g/mol
LogP1.34
Rot. Bonds4

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

ethyl 5-(1,1,2,2-tetrafluoroethyl)-2H-triazole-4-carboxylate (PubChem CID 165462439) has the molecular formula C7H7F4N3O2 and a molecular weight of 241.14 g/mol. Its IUPAC name is ethyl 5-(1,1,2,2-tetrafluoroethyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1,1,2,2-tetrafluoroethyl)-2H-triazole-4-carboxylate
PubChem CID165462439
Molecular FormulaC7H7F4N3O2
Molecular Weight241.14 g/mol
Exact Mass241.05
IUPAC Nameethyl 5-(1,1,2,2-tetrafluoroethyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1C(F)(F)C(F)F
InChIInChI=1S/C7H7F4N3O2/c1-2-16-5(15)3-4(13-14-12-3)7(10,11)6(8)9/h6H,2H2,1H3,(H,12,13,14)
InChIKeyXTFIOVCZFSZHMD-UHFFFAOYSA-N
XLogP1.34
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.14
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylate
CID 57574489
ethyl 5-(difluoromethyl)-2H-triazole-4-carboxylate
CID 102644844
ethyl 5-propyl-1H-1,2,3-triazole-4-carboxylate
CID 103106204
ethyl 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2H-triazole-4-carboxylate
CID 24874332
methyl 5-(2-fluoropropan-2-yl)-2H-triazole-4-carboxylate
CID 83855062
ethyl 5-(pentafluoroethyl)-2H-1,2,3-triazole-4-carboxylate
CID 90481223
ethyl 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)-2H-triazole-4-carboxylate
CID 101854202
ethyl 5-(1,1-difluoropropyl)-1H-1,2,3-triazole-4-carboxylate
CID 165466768
methyl 5-(2,2,2-trifluoroethyl)-1H-1,2,3-triazole-4-carboxylate
CID 165466971
methyl 5-(1,1,2,2-tetrafluoroethyl)-1H-1,2,3-triazole-4-carboxylate
CID 165467036
5-(2,2,2-trifluoroethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 165467285
5-(1,1,2,2-tetrafluoroethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 165467354

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1,1,2,2-tetrafluoroethyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(1,1,2,2-tetrafluoroethyl)-2H-triazole-4-carboxylate (CID 165462439) is ethyl 5-(1,1,2,2-tetrafluoroethyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(1,1,2,2-tetrafluoroethyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(1,1,2,2-tetrafluoroethyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1C(F)(F)C(F)F.
What is the InChIKey of ethyl 5-(1,1,2,2-tetrafluoroethyl)-2H-triazole-4-carboxylate?
The InChIKey is XTFIOVCZFSZHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F4N3O2/c1-2-16-5(15)3-4(13-14-12-3)7(10,11)6(8)9/h6H,2H2,1H3,(H,12,13,14).
What are the key properties of ethyl 5-(1,1,2,2-tetrafluoroethyl)-2H-triazole-4-carboxylate?
ethyl 5-(1,1,2,2-tetrafluoroethyl)-2H-triazole-4-carboxylate has a molecular weight of 241.14 g/mol, XLogP of 1.34, 4 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-tetrafluoroethyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 165462439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).