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

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Related Compounds

methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-propyltriazole-4-carboxylate
CID 103113384
ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 2764580
ethyl 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]acetate
CID 55024545
methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazole-4-carboxylate
CID 113252460
ethyl (2S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-2-carboxylate
CID 124545322
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-4-carboxamide
CID 167843932
prop-2-enyl 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103114456
ethyl 1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-5-methyltriazole-4-carboxylate
CID 103104973
2-(4-ethoxycarbonyl-5-methyltriazol-1-yl)acetic acid
CID 82222614
ethyl 5-methyl-1-(3-methylbutyl)triazole-4-carboxylate
CID 103104931
ethyl 1,5-dimethyltriazole-4-carboxylate
CID 14969764
ethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate
CID 103105050

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).