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

C11H16N4O3 — CID 103105641

IUPACmethyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-ethyltriazole-4-carboxylate
SMILESCCc1c(C(=O)OC)nnn1CC(=O)N1CCC1
InChIInChI=1S/C11H16N4O3/c1-3-8-10(11(17)18-2)12-13-15(8)7-9(16)14-5-4-6-14/h3-7H2,1-2H3
InChIKeyQIWXFAQFFVKBNO-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.14
Rot. Bonds4

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

methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-ethyltriazole-4-carboxylate (PubChem CID 103105641) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-ethyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-ethyltriazole-4-carboxylate
PubChem CID103105641
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Namemethyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-ethyltriazole-4-carboxylate
SMILESCCc1c(C(=O)OC)nnn1CC(=O)N1CCC1
InChIInChI=1S/C11H16N4O3/c1-3-8-10(11(17)18-2)12-13-15(8)7-9(16)14-5-4-6-14/h3-7H2,1-2H3
InChIKeyQIWXFAQFFVKBNO-UHFFFAOYSA-N
XLogP-0.14
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646081
methyl 1-(2-amino-2-oxoethyl)-5-ethyltriazole-4-carboxylate
CID 103105730
methyl 5-ethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate
CID 103105822
methyl 5-ethyl-1-(2-hydroxyethyl)triazole-4-carboxylate
CID 103105718
methyl 1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]-5-ethyltriazole-4-carboxylate
CID 103105951
methyl 5-ethyl-1-(2-morpholin-4-ylethyl)triazole-4-carboxylate
CID 103105920
5-(aminomethyl)-1-[2-(azetidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 103121400
2-methoxyethyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylate
CID 103111797
methyl 5-ethyl-1-(5-hydroxypentyl)triazole-4-carboxylate
CID 103105752
methyl 1-(2-amino-2-oxoethyl)-5-(methoxymethyl)triazole-4-carboxylate
CID 102643595
methyl 1-[2-(diethylamino)ethyl]-5-ethyltriazole-4-carboxylate
CID 103105875
5-(methoxymethyl)-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 102643492

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-ethyltriazole-4-carboxylate?
The IUPAC name of methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-ethyltriazole-4-carboxylate (CID 103105641) is methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-ethyltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-ethyltriazole-4-carboxylate?
The canonical SMILES for methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-ethyltriazole-4-carboxylate is CCc1c(C(=O)OC)nnn1CC(=O)N1CCC1.
What is the InChIKey of methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-ethyltriazole-4-carboxylate?
The InChIKey is QIWXFAQFFVKBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-3-8-10(11(17)18-2)12-13-15(8)7-9(16)14-5-4-6-14/h3-7H2,1-2H3.
What are the key properties of methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-ethyltriazole-4-carboxylate?
methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-ethyltriazole-4-carboxylate has a molecular weight of 252.27 g/mol, XLogP of -0.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-ethyltriazole-4-carboxylate is sourced from PubChem (CID 103105641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).