methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-(2-methoxyethyl)triazole-4-carboxylate

C12H18N4O4 — CID 102646081

IUPACmethyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-(2-methoxyethyl)triazole-4-carboxylate
SMILESCOCCc1c(C(=O)OC)nnn1CC(=O)N1CCC1
InChIInChI=1S/C12H18N4O4/c1-19-7-4-9-11(12(18)20-2)13-14-16(9)8-10(17)15-5-3-6-15/h3-8H2,1-2H3
InChIKeyQZTSZIIBIWFZEK-UHFFFAOYSA-N
MW282.30 g/mol
LogP-0.51
Rot. Bonds6

About methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-(2-methoxyethyl)triazole-4-carboxylate

methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-(2-methoxyethyl)triazole-4-carboxylate (PubChem CID 102646081) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-(2-methoxyethyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-(2-methoxyethyl)triazole-4-carboxylate
PubChem CID102646081
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Namemethyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-(2-methoxyethyl)triazole-4-carboxylate
SMILESCOCCc1c(C(=O)OC)nnn1CC(=O)N1CCC1
InChIInChI=1S/C12H18N4O4/c1-19-7-4-9-11(12(18)20-2)13-14-16(9)8-10(17)15-5-3-6-15/h3-8H2,1-2H3
InChIKeyQZTSZIIBIWFZEK-UHFFFAOYSA-N
XLogP-0.51
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-ethyltriazole-4-carboxylate
CID 103105641
2-methoxyethyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylate
CID 103111797
methyl 1-ethyl-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646162
methyl 5-(2-methoxyethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate
CID 102646116
methyl 5-(2-methoxyethyl)-1-[3-oxo-3-(propan-2-ylamino)propyl]triazole-4-carboxylate
CID 102646194
methyl 1-(3,5-dimethylcyclohexyl)-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646108
methyl 5-(2-aminoethyl)-1-[2-(3-methoxypropylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103118168
methyl 1-(2-butoxyethyl)-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646087
methyl 1-(2-amino-2-oxoethyl)-5-(methoxymethyl)triazole-4-carboxylate
CID 102643595
methyl 1-[3-(cyclopropylamino)-3-oxopropyl]-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646195
1-[2-(diethylamino)-2-oxoethyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102646012
methyl 5-(2-methoxyethyl)-1-(2-propylsulfonylethyl)triazole-4-carboxylate
CID 106729295

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-(2-methoxyethyl)triazole-4-carboxylate?
The IUPAC name of methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-(2-methoxyethyl)triazole-4-carboxylate (CID 102646081) is methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-(2-methoxyethyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-(2-methoxyethyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-(2-methoxyethyl)triazole-4-carboxylate is COCCc1c(C(=O)OC)nnn1CC(=O)N1CCC1.
What is the InChIKey of methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-(2-methoxyethyl)triazole-4-carboxylate?
The InChIKey is QZTSZIIBIWFZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-19-7-4-9-11(12(18)20-2)13-14-16(9)8-10(17)15-5-3-6-15/h3-8H2,1-2H3.
What are the key properties of methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-(2-methoxyethyl)triazole-4-carboxylate?
methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-(2-methoxyethyl)triazole-4-carboxylate has a molecular weight of 282.30 g/mol, XLogP of -0.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-(2-methoxyethyl)triazole-4-carboxylate is sourced from PubChem (CID 102646081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).