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

C6H5F4N3O2 — CID 165467036

IUPACmethyl 5-(1,1,2,2-tetrafluoroethyl)-2H-triazole-4-carboxylate
SMILESCOC(=O)c1n[nH]nc1C(F)(F)C(F)F
InChIInChI=1S/C6H5F4N3O2/c1-15-4(14)2-3(12-13-11-2)6(9,10)5(7)8/h5H,1H3,(H,11,12,13)
InChIKeyILHUFUAIAFRQNO-UHFFFAOYSA-N
MW227.12 g/mol
LogP0.95
Rot. Bonds3

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

methyl 5-(1,1,2,2-tetrafluoroethyl)-2H-triazole-4-carboxylate (PubChem CID 165467036) has the molecular formula C6H5F4N3O2 and a molecular weight of 227.12 g/mol. Its IUPAC name is methyl 5-(1,1,2,2-tetrafluoroethyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1,1,2,2-tetrafluoroethyl)-2H-triazole-4-carboxylate
PubChem CID165467036
Molecular FormulaC6H5F4N3O2
Molecular Weight227.12 g/mol
Exact Mass227.03
IUPAC Namemethyl 5-(1,1,2,2-tetrafluoroethyl)-2H-triazole-4-carboxylate
SMILESCOC(=O)c1n[nH]nc1C(F)(F)C(F)F
InChIInChI=1S/C6H5F4N3O2/c1-15-4(14)2-3(12-13-11-2)6(9,10)5(7)8/h5H,1H3,(H,11,12,13)
InChIKeyILHUFUAIAFRQNO-UHFFFAOYSA-N
XLogP0.95
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.12
LogP ≤ 50.95
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

methyl 5-(difluoromethyl)-1H-1,2,3-triazole-4-carboxylate
CID 150150631
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-(1,1,2,2-tetrafluoroethyl)-1H-1,2,3-triazole-4-carboxylate
CID 165462439
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
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
methyl 5-(1,1-difluoro-2-methylpropan-2-yl)-1H-1,2,3-triazole-4-carboxylate
CID 165467544
methyl 5-(1,1-difluoropentan-3-yl)-1H-1,2,3-triazole-4-carboxylate
CID 165467553

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1,1,2,2-tetrafluoroethyl)-2H-triazole-4-carboxylate?
The IUPAC name of methyl 5-(1,1,2,2-tetrafluoroethyl)-2H-triazole-4-carboxylate (CID 165467036) is methyl 5-(1,1,2,2-tetrafluoroethyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for methyl 5-(1,1,2,2-tetrafluoroethyl)-2H-triazole-4-carboxylate?
The canonical SMILES for methyl 5-(1,1,2,2-tetrafluoroethyl)-2H-triazole-4-carboxylate is COC(=O)c1n[nH]nc1C(F)(F)C(F)F.
What is the InChIKey of methyl 5-(1,1,2,2-tetrafluoroethyl)-2H-triazole-4-carboxylate?
The InChIKey is ILHUFUAIAFRQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F4N3O2/c1-15-4(14)2-3(12-13-11-2)6(9,10)5(7)8/h5H,1H3,(H,11,12,13).
What are the key properties of methyl 5-(1,1,2,2-tetrafluoroethyl)-2H-triazole-4-carboxylate?
methyl 5-(1,1,2,2-tetrafluoroethyl)-2H-triazole-4-carboxylate has a molecular weight of 227.12 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1,1,2,2-tetrafluoroethyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 165467036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).