methyl 1-methyl-5-oxo-2H-triazole-4-carboxylate

C5H7N3O3 — CID 2043162

IUPACmethyl 1-methyl-5-oxo-2H-triazole-4-carboxylate
SMILESCOC(=O)c1n[nH]n(C)c1=O
InChIInChI=1S/C5H7N3O3/c1-8-4(9)3(6-7-8)5(10)11-2/h7H,1-2H3
InChIKeyGVKZASFESNAHJC-UHFFFAOYSA-N
MW157.13 g/mol
LogP-1.11
Rot. Bonds1

About methyl 1-methyl-5-oxo-2H-triazole-4-carboxylate

methyl 1-methyl-5-oxo-2H-triazole-4-carboxylate (PubChem CID 2043162) has the molecular formula C5H7N3O3 and a molecular weight of 157.13 g/mol. Its IUPAC name is methyl 1-methyl-5-oxo-2H-triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-5-oxo-2H-triazole-4-carboxylate
PubChem CID2043162
Molecular FormulaC5H7N3O3
Molecular Weight157.13 g/mol
Exact Mass157.05
IUPAC Namemethyl 1-methyl-5-oxo-2H-triazole-4-carboxylate
SMILESCOC(=O)c1n[nH]n(C)c1=O
InChIInChI=1S/C5H7N3O3/c1-8-4(9)3(6-7-8)5(10)11-2/h7H,1-2H3
InChIKeyGVKZASFESNAHJC-UHFFFAOYSA-N
XLogP-1.11
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.13
LogP ≤ 5-1.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-5-oxo-2H-triazole-4-carboxylate?
The IUPAC name of methyl 1-methyl-5-oxo-2H-triazole-4-carboxylate (CID 2043162) is methyl 1-methyl-5-oxo-2H-triazole-4-carboxylate.
What is the SMILES notation for methyl 1-methyl-5-oxo-2H-triazole-4-carboxylate?
The canonical SMILES for methyl 1-methyl-5-oxo-2H-triazole-4-carboxylate is COC(=O)c1n[nH]n(C)c1=O.
What is the InChIKey of methyl 1-methyl-5-oxo-2H-triazole-4-carboxylate?
The InChIKey is GVKZASFESNAHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O3/c1-8-4(9)3(6-7-8)5(10)11-2/h7H,1-2H3.
What are the key properties of methyl 1-methyl-5-oxo-2H-triazole-4-carboxylate?
methyl 1-methyl-5-oxo-2H-triazole-4-carboxylate has a molecular weight of 157.13 g/mol, XLogP of -1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-5-oxo-2H-triazole-4-carboxylate is sourced from PubChem (CID 2043162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).