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

C6H9N3O3 — CID 130619281

IUPACmethyl 2-(1-methyl-5-oxo-1,2,4-triazol-4-yl)acetate
SMILESCOC(=O)Cn1cnn(C)c1=O
InChIInChI=1S/C6H9N3O3/c1-8-6(11)9(4-7-8)3-5(10)12-2/h4H,3H2,1-2H3
InChIKeyOJKINQPPWRYGKY-UHFFFAOYSA-N
MW171.16 g/mol
LogP-1.25
Rot. Bonds2

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

methyl 2-(1-methyl-5-oxo-1,2,4-triazol-4-yl)acetate (PubChem CID 130619281) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is methyl 2-(1-methyl-5-oxo-1,2,4-triazol-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(1-methyl-5-oxo-1,2,4-triazol-4-yl)acetate
PubChem CID130619281
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Namemethyl 2-(1-methyl-5-oxo-1,2,4-triazol-4-yl)acetate
SMILESCOC(=O)Cn1cnn(C)c1=O
InChIInChI=1S/C6H9N3O3/c1-8-6(11)9(4-7-8)3-5(10)12-2/h4H,3H2,1-2H3
InChIKeyOJKINQPPWRYGKY-UHFFFAOYSA-N
XLogP-1.25
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 5-1.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-fluoro-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetate
CID 81946323
CID 57100084
CID 57100084
2-(1-Methyl-5-oxo-1,2,4-triazol-4-yl)acetic acid
CID 70565311
methyl (3,4-dimethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetate
CID 86645296
ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)acetate
CID 156847414
Methyl 1,4-dimethyl-5-oxo-1,2,4-triazole-3-carboxylate
CID 163732151
Butyl 2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetate
CID 81946361
Propan-2-yl 2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetate
CID 81947155
Ethyl 2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetate
CID 81947198
Methyl 2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetate
CID 81947239
2-(4-Ethyl-5-oxo-1,2,4-triazol-1-yl)acetic acid
CID 83816245
methyl 2-(3-amino-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetate
CID 154878849

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-methyl-5-oxo-1,2,4-triazol-4-yl)acetate?
The IUPAC name of methyl 2-(1-methyl-5-oxo-1,2,4-triazol-4-yl)acetate (CID 130619281) is methyl 2-(1-methyl-5-oxo-1,2,4-triazol-4-yl)acetate.
What is the SMILES notation for methyl 2-(1-methyl-5-oxo-1,2,4-triazol-4-yl)acetate?
The canonical SMILES for methyl 2-(1-methyl-5-oxo-1,2,4-triazol-4-yl)acetate is COC(=O)Cn1cnn(C)c1=O.
What is the InChIKey of methyl 2-(1-methyl-5-oxo-1,2,4-triazol-4-yl)acetate?
The InChIKey is OJKINQPPWRYGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3/c1-8-6(11)9(4-7-8)3-5(10)12-2/h4H,3H2,1-2H3.
What are the key properties of methyl 2-(1-methyl-5-oxo-1,2,4-triazol-4-yl)acetate?
methyl 2-(1-methyl-5-oxo-1,2,4-triazol-4-yl)acetate has a molecular weight of 171.16 g/mol, XLogP of -1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-methyl-5-oxo-1,2,4-triazol-4-yl)acetate is sourced from PubChem (CID 130619281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).