ethyl 2-(4-amino-3-methyl-5-oxo-1,2,4-triazol-1-yl)acetate

C7H12N4O3 — CID 13435507

IUPACethyl 2-(4-amino-3-methyl-5-oxo-1,2,4-triazol-1-yl)acetate
SMILESCCOC(=O)Cn1nc(C)n(N)c1=O
InChIInChI=1S/C7H12N4O3/c1-3-14-6(12)4-10-7(13)11(8)5(2)9-10/h3-4,8H2,1-2H3
InChIKeyXMQCWSVOMIRNCL-UHFFFAOYSA-N
MW200.20 g/mol
LogP-1.37
Rot. Bonds3

About ethyl 2-(4-amino-3-methyl-5-oxo-1,2,4-triazol-1-yl)acetate

ethyl 2-(4-amino-3-methyl-5-oxo-1,2,4-triazol-1-yl)acetate (PubChem CID 13435507) has the molecular formula C7H12N4O3 and a molecular weight of 200.20 g/mol. Its IUPAC name is ethyl 2-(4-amino-3-methyl-5-oxo-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-amino-3-methyl-5-oxo-1,2,4-triazol-1-yl)acetate
PubChem CID13435507
Molecular FormulaC7H12N4O3
Molecular Weight200.20 g/mol
Exact Mass200.09
IUPAC Nameethyl 2-(4-amino-3-methyl-5-oxo-1,2,4-triazol-1-yl)acetate
SMILESCCOC(=O)Cn1nc(C)n(N)c1=O
InChIInChI=1S/C7H12N4O3/c1-3-14-6(12)4-10-7(13)11(8)5(2)9-10/h3-4,8H2,1-2H3
InChIKeyXMQCWSVOMIRNCL-UHFFFAOYSA-N
XLogP-1.37
TPSA92.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 5-1.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-amino-3-methyl-5-oxo-1,2,4-triazol-1-yl)acetate?
The IUPAC name of ethyl 2-(4-amino-3-methyl-5-oxo-1,2,4-triazol-1-yl)acetate (CID 13435507) is ethyl 2-(4-amino-3-methyl-5-oxo-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(4-amino-3-methyl-5-oxo-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(4-amino-3-methyl-5-oxo-1,2,4-triazol-1-yl)acetate is CCOC(=O)Cn1nc(C)n(N)c1=O.
What is the InChIKey of ethyl 2-(4-amino-3-methyl-5-oxo-1,2,4-triazol-1-yl)acetate?
The InChIKey is XMQCWSVOMIRNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O3/c1-3-14-6(12)4-10-7(13)11(8)5(2)9-10/h3-4,8H2,1-2H3.
What are the key properties of ethyl 2-(4-amino-3-methyl-5-oxo-1,2,4-triazol-1-yl)acetate?
ethyl 2-(4-amino-3-methyl-5-oxo-1,2,4-triazol-1-yl)acetate has a molecular weight of 200.20 g/mol, XLogP of -1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-amino-3-methyl-5-oxo-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 13435507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).