2-methoxyethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylate

C13H18N4O4 — CID 103112161

IUPAC2-methoxyethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylate
SMILESCOCCOC(=O)c1nnn(Cc2nc(C)c(C)o2)c1C
InChIInChI=1S/C13H18N4O4/c1-8-10(3)21-11(14-8)7-17-9(2)12(15-16-17)13(18)20-6-5-19-4/h5-7H2,1-4H3
InChIKeyPWORQNLITRJBOZ-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.04
Rot. Bonds6

About 2-methoxyethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylate

2-methoxyethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylate (PubChem CID 103112161) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-methoxyethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylate
PubChem CID103112161
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name2-methoxyethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylate
SMILESCOCCOC(=O)c1nnn(Cc2nc(C)c(C)o2)c1C
InChIInChI=1S/C13H18N4O4/c1-8-10(3)21-11(14-8)7-17-9(2)12(15-16-17)13(18)20-6-5-19-4/h5-7H2,1-4H3
InChIKeyPWORQNLITRJBOZ-UHFFFAOYSA-N
XLogP1.04
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(4,5-Dimethyl-1,3-oxazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642937
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
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
1-[(4,5-Dimethyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid
CID 62055938
1-[(4,5-Dimethyl-1,3-oxazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643514
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
Methyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 102644135
Methyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646291

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylate?
The IUPAC name of 2-methoxyethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylate (CID 103112161) is 2-methoxyethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylate.
What is the SMILES notation for 2-methoxyethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylate?
The canonical SMILES for 2-methoxyethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylate is COCCOC(=O)c1nnn(Cc2nc(C)c(C)o2)c1C.
What is the InChIKey of 2-methoxyethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylate?
The InChIKey is PWORQNLITRJBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-8-10(3)21-11(14-8)7-17-9(2)12(15-16-17)13(18)20-6-5-19-4/h5-7H2,1-4H3.
What are the key properties of 2-methoxyethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylate?
2-methoxyethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylate has a molecular weight of 294.31 g/mol, XLogP of 1.04, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 103112161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).