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

C11H11F3N4O3 — CID 103104735

IUPACethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ncoc2C)c1C(F)(F)F
InChIInChI=1S/C11H11F3N4O3/c1-3-20-10(19)8-9(11(12,13)14)18(17-16-8)4-7-6(2)21-5-15-7/h5H,3-4H2,1-2H3
InChIKeyZFXARVZGCXJKKS-UHFFFAOYSA-N
MW304.23 g/mol
LogP1.82
Rot. Bonds4

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

ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate (PubChem CID 103104735) has the molecular formula C11H11F3N4O3 and a molecular weight of 304.23 g/mol. Its IUPAC name is ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate
PubChem CID103104735
Molecular FormulaC11H11F3N4O3
Molecular Weight304.23 g/mol
Exact Mass304.08
IUPAC Nameethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ncoc2C)c1C(F)(F)F
InChIInChI=1S/C11H11F3N4O3/c1-3-20-10(19)8-9(11(12,13)14)18(17-16-8)4-7-6(2)21-5-15-7/h5H,3-4H2,1-2H3
InChIKeyZFXARVZGCXJKKS-UHFFFAOYSA-N
XLogP1.82
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 51.82
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-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate
CID 102644967
Ethyl 5-(difluoromethyl)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylate
CID 102645037
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 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate (CID 103104735) is ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ncoc2C)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate?
The InChIKey is ZFXARVZGCXJKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4O3/c1-3-20-10(19)8-9(11(12,13)14)18(17-16-8)4-7-6(2)21-5-15-7/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate?
ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate has a molecular weight of 304.23 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate is sourced from PubChem (CID 103104735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).