ethyl 5-(difluoromethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate

C11H12F2N4O3 — CID 102644967

IUPACethyl 5-(difluoromethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ncoc2C)c1C(F)F
InChIInChI=1S/C11H12F2N4O3/c1-3-19-11(18)8-9(10(12)13)17(16-15-8)4-7-6(2)20-5-14-7/h5,10H,3-4H2,1-2H3
InChIKeyVFDSSKWKZXZRAA-UHFFFAOYSA-N
MW286.24 g/mol
LogP1.74
Rot. Bonds5

About ethyl 5-(difluoromethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate

ethyl 5-(difluoromethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate (PubChem CID 102644967) has the molecular formula C11H12F2N4O3 and a molecular weight of 286.24 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate
PubChem CID102644967
Molecular FormulaC11H12F2N4O3
Molecular Weight286.24 g/mol
Exact Mass286.09
IUPAC Nameethyl 5-(difluoromethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ncoc2C)c1C(F)F
InChIInChI=1S/C11H12F2N4O3/c1-3-19-11(18)8-9(10(12)13)17(16-15-8)4-7-6(2)20-5-14-7/h5,10H,3-4H2,1-2H3
InChIKeyVFDSSKWKZXZRAA-UHFFFAOYSA-N
XLogP1.74
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(5-Methyl-1,3-oxazol-4-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642839
1-[(4,5-Dimethyl-1,3-oxazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642937
5-(Difluoromethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid
CID 102644683
Ethyl 5-(difluoromethyl)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylate
CID 102645037
Ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate
CID 103104735
5-(Difluoromethyl)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid
CID 113720049
(4,5-Dimethyl-1,3-oxazol-2-yl)methyl 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 154749544
4-(Difluoromethyl)-2-(1,5-dimethyltriazol-4-yl)-1,3-oxazole
CID 167957502
5-Methyl-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid
CID 81952429
5-(Methoxymethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid
CID 102643397
Methyl 5-(methoxymethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate
CID 102643720
Methyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
CID 102643825

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate (CID 102644967) is ethyl 5-(difluoromethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ncoc2C)c1C(F)F.
What is the InChIKey of ethyl 5-(difluoromethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate?
The InChIKey is VFDSSKWKZXZRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N4O3/c1-3-19-11(18)8-9(10(12)13)17(16-15-8)4-7-6(2)20-5-14-7/h5,10H,3-4H2,1-2H3.
What are the key properties of ethyl 5-(difluoromethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate?
ethyl 5-(difluoromethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate has a molecular weight of 286.24 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 102644967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).