methyl 1-(2-amino-2-oxoethyl)-5-(methoxymethyl)triazole-4-carboxylate

C8H12N4O4 — CID 102643595

IUPACmethyl 1-(2-amino-2-oxoethyl)-5-(methoxymethyl)triazole-4-carboxylate
SMILESCOCc1c(C(=O)OC)nnn1CC(N)=O
InChIInChI=1S/C8H12N4O4/c1-15-4-5-7(8(14)16-2)10-11-12(5)3-6(9)13/h3-4H2,1-2H3,(H2,9,13)
InChIKeySQFZOFSNLRNJLM-UHFFFAOYSA-N
MW228.21 g/mol
LogP-1.30
Rot. Bonds5

About methyl 1-(2-amino-2-oxoethyl)-5-(methoxymethyl)triazole-4-carboxylate

methyl 1-(2-amino-2-oxoethyl)-5-(methoxymethyl)triazole-4-carboxylate (PubChem CID 102643595) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is methyl 1-(2-amino-2-oxoethyl)-5-(methoxymethyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-amino-2-oxoethyl)-5-(methoxymethyl)triazole-4-carboxylate
PubChem CID102643595
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Namemethyl 1-(2-amino-2-oxoethyl)-5-(methoxymethyl)triazole-4-carboxylate
SMILESCOCc1c(C(=O)OC)nnn1CC(N)=O
InChIInChI=1S/C8H12N4O4/c1-15-4-5-7(8(14)16-2)10-11-12(5)3-6(9)13/h3-4H2,1-2H3,(H2,9,13)
InChIKeySQFZOFSNLRNJLM-UHFFFAOYSA-N
XLogP-1.30
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 5-1.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-(2-amino-2-oxoethyl)-5-ethyltriazole-4-carboxylate
CID 103105730
methyl 1-(3-ethylsulfonylpropyl)-5-(methoxymethyl)triazole-4-carboxylate
CID 102643796
methyl 5-(methoxymethyl)-1-pentan-3-yltriazole-4-carboxylate
CID 102643761
methyl 5-(methoxymethyl)-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]triazole-4-carboxylate
CID 102643763
methyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
CID 102643742
methyl 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
CID 102643818
methyl 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
CID 102643784
methyl 5-(methoxymethyl)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate
CID 102643649
methyl 1-[(1-ethylpyrazol-4-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
CID 102643750
methyl 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
CID 102643780
methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646081
methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-ethyltriazole-4-carboxylate
CID 103105641

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-amino-2-oxoethyl)-5-(methoxymethyl)triazole-4-carboxylate?
The IUPAC name of methyl 1-(2-amino-2-oxoethyl)-5-(methoxymethyl)triazole-4-carboxylate (CID 102643595) is methyl 1-(2-amino-2-oxoethyl)-5-(methoxymethyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(2-amino-2-oxoethyl)-5-(methoxymethyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-(2-amino-2-oxoethyl)-5-(methoxymethyl)triazole-4-carboxylate is COCc1c(C(=O)OC)nnn1CC(N)=O.
What is the InChIKey of methyl 1-(2-amino-2-oxoethyl)-5-(methoxymethyl)triazole-4-carboxylate?
The InChIKey is SQFZOFSNLRNJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4/c1-15-4-5-7(8(14)16-2)10-11-12(5)3-6(9)13/h3-4H2,1-2H3,(H2,9,13).
What are the key properties of methyl 1-(2-amino-2-oxoethyl)-5-(methoxymethyl)triazole-4-carboxylate?
methyl 1-(2-amino-2-oxoethyl)-5-(methoxymethyl)triazole-4-carboxylate has a molecular weight of 228.21 g/mol, XLogP of -1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-amino-2-oxoethyl)-5-(methoxymethyl)triazole-4-carboxylate is sourced from PubChem (CID 102643595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).