ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-methyltriazole-4-carboxylate

C11H13F2N5O2 — CID 103104810

IUPACethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2nccn2C(F)F)c1C
InChIInChI=1S/C11H13F2N5O2/c1-3-20-10(19)9-7(2)18(16-15-9)6-8-14-4-5-17(8)11(12)13/h4-5,11H,3,6H2,1-2H3
InChIKeyZYOOZQNQMZKPHZ-UHFFFAOYSA-N
MW285.25 g/mol
LogP1.40
Rot. Bonds5

About ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-methyltriazole-4-carboxylate

ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-methyltriazole-4-carboxylate (PubChem CID 103104810) has the molecular formula C11H13F2N5O2 and a molecular weight of 285.25 g/mol. Its IUPAC name is ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-methyltriazole-4-carboxylate
PubChem CID103104810
Molecular FormulaC11H13F2N5O2
Molecular Weight285.25 g/mol
Exact Mass285.10
IUPAC Nameethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2nccn2C(F)F)c1C
InChIInChI=1S/C11H13F2N5O2/c1-3-20-10(19)9-7(2)18(16-15-9)6-8-14-4-5-17(8)11(12)13/h4-5,11H,3,6H2,1-2H3
InChIKeyZYOOZQNQMZKPHZ-UHFFFAOYSA-N
XLogP1.40
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-methyltriazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-methyltriazole-4-carboxylate?
The IUPAC name of ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-methyltriazole-4-carboxylate (CID 103104810) is ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-methyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-methyltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-methyltriazole-4-carboxylate is CCOC(=O)c1nnn(Cc2nccn2C(F)F)c1C.
What is the InChIKey of ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-methyltriazole-4-carboxylate?
The InChIKey is ZYOOZQNQMZKPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N5O2/c1-3-20-10(19)9-7(2)18(16-15-9)6-8-14-4-5-17(8)11(12)13/h4-5,11H,3,6H2,1-2H3.
What are the key properties of ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-methyltriazole-4-carboxylate?
ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-methyltriazole-4-carboxylate has a molecular weight of 285.25 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 103104810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).