ethyl 5-(difluoromethyl)-1-(oxolan-3-yl)triazole-4-carboxylate

C10H13F2N3O3 — CID 102644893

IUPACethyl 5-(difluoromethyl)-1-(oxolan-3-yl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C2CCOC2)c1C(F)F
InChIInChI=1S/C10H13F2N3O3/c1-2-18-10(16)7-8(9(11)12)15(14-13-7)6-3-4-17-5-6/h6,9H,2-5H2,1H3
InChIKeyZKQHXUQOOHXURQ-UHFFFAOYSA-N
MW261.23 g/mol
LogP1.35
Rot. Bonds4

About ethyl 5-(difluoromethyl)-1-(oxolan-3-yl)triazole-4-carboxylate

ethyl 5-(difluoromethyl)-1-(oxolan-3-yl)triazole-4-carboxylate (PubChem CID 102644893) has the molecular formula C10H13F2N3O3 and a molecular weight of 261.23 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-1-(oxolan-3-yl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-1-(oxolan-3-yl)triazole-4-carboxylate
PubChem CID102644893
Molecular FormulaC10H13F2N3O3
Molecular Weight261.23 g/mol
Exact Mass261.09
IUPAC Nameethyl 5-(difluoromethyl)-1-(oxolan-3-yl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C2CCOC2)c1C(F)F
InChIInChI=1S/C10H13F2N3O3/c1-2-18-10(16)7-8(9(11)12)15(14-13-7)6-3-4-17-5-6/h6,9H,2-5H2,1H3
InChIKeyZKQHXUQOOHXURQ-UHFFFAOYSA-N
XLogP1.35
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Dimethyl 1-(2-ethoxy-2-oxo-ethyl)triazole-4,5-dicarboxylate
CID 13327637
Diethyl 1-(2-methoxy-2-oxo-ethyl)triazole-4,5-dicarboxylate
CID 57391488
Diethyl 1-(2-ethoxy-2-oxo-ethyl)triazole-4,5-dicarboxylate
CID 57393251
Dimethyl 1-(2-methoxy-2-oxo-ethyl)triazole-4,5-dicarboxylate
CID 57399596
ethyl 1,5-dimethyl-1H-1,2,3-triazole-4-carboxylate
CID 14969764
Ethyl 3-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate
CID 59680701
Ethyl 1-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate
CID 59680737
Ethyl 1-methyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 59680745
Ethyl 3-methyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 59680748
Ethyl 3-(2-methoxyethyl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 67022996
Ethyl 3-ethyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 67023016
Ethyl 3-(difluoromethyl)-5-methyltriazole-4-carboxylate
CID 67023018

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-1-(oxolan-3-yl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-1-(oxolan-3-yl)triazole-4-carboxylate (CID 102644893) is ethyl 5-(difluoromethyl)-1-(oxolan-3-yl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-1-(oxolan-3-yl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-1-(oxolan-3-yl)triazole-4-carboxylate is CCOC(=O)c1nnn(C2CCOC2)c1C(F)F.
What is the InChIKey of ethyl 5-(difluoromethyl)-1-(oxolan-3-yl)triazole-4-carboxylate?
The InChIKey is ZKQHXUQOOHXURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N3O3/c1-2-18-10(16)7-8(9(11)12)15(14-13-7)6-3-4-17-5-6/h6,9H,2-5H2,1H3.
What are the key properties of ethyl 5-(difluoromethyl)-1-(oxolan-3-yl)triazole-4-carboxylate?
ethyl 5-(difluoromethyl)-1-(oxolan-3-yl)triazole-4-carboxylate has a molecular weight of 261.23 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-1-(oxolan-3-yl)triazole-4-carboxylate is sourced from PubChem (CID 102644893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).