ethyl 1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-triazole-3-carboxylate

C11H19N3O3 — CID 112603918

IUPACethyl 1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(COC(C)(C)C)n(C)n1
InChIInChI=1S/C11H19N3O3/c1-6-16-10(15)9-12-8(14(5)13-9)7-17-11(2,3)4/h6-7H2,1-5H3
InChIKeyIUOYTMFTBQSYAI-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.31
Rot. Bonds4

About ethyl 1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-triazole-3-carboxylate

ethyl 1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-triazole-3-carboxylate (PubChem CID 112603918) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is ethyl 1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-triazole-3-carboxylate
PubChem CID112603918
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Nameethyl 1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(COC(C)(C)C)n(C)n1
InChIInChI=1S/C11H19N3O3/c1-6-16-10(15)9-12-8(14(5)13-9)7-17-11(2,3)4/h6-7H2,1-5H3
InChIKeyIUOYTMFTBQSYAI-UHFFFAOYSA-N
XLogP1.31
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(methoxymethyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 63382492
ethyl 1-methyl-5-(phenoxymethyl)-1,2,4-triazole-3-carboxylate
CID 55218772
ethyl 1-methyl-5-pentyl-1,2,4-triazole-3-carboxylate
CID 63382084
ethyl 5-(2-methoxypropan-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 103022492
ethyl 5-[(3,4-dichlorophenyl)methyl]-1-methyl-1,2,4-triazole-3-carboxylate
CID 63382214
ethyl 1-methyl-5-(3-thiophen-2-ylpropyl)-1,2,4-triazole-3-carboxylate
CID 63382371
ethyl 5-[5-(methoxymethyl)-1,2-oxazol-3-yl]-1-methyl-1,2,4-triazole-3-carboxylate
CID 66158183
ethyl 5-(1,5-dimethylpyrazol-4-yl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55183640
ethyl 1-methyl-5-(3-methylimidazol-4-yl)-1,2,4-triazole-3-carboxylate
CID 103512045
ethyl 1-methyl-5-(6-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate
CID 63381925
ethyl 5-(3-ethyl-1-methylpyrazol-5-yl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 66122523
ethyl 1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazole-3-carboxylate
CID 63381973

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-triazole-3-carboxylate (CID 112603918) is ethyl 1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(COC(C)(C)C)n(C)n1.
What is the InChIKey of ethyl 1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is IUOYTMFTBQSYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-6-16-10(15)9-12-8(14(5)13-9)7-17-11(2,3)4/h6-7H2,1-5H3.
What are the key properties of ethyl 1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-triazole-3-carboxylate?
ethyl 1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 112603918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).