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

C7H11N3O3 — CID 86645296

IUPACmethyl 2-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)acetate
SMILESCOC(=O)Cn1nc(C)n(C)c1=O
InChIInChI=1S/C7H11N3O3/c1-5-8-10(4-6(11)13-3)7(12)9(5)2/h4H2,1-3H3
InChIKeyQLTHERXLGXSHFQ-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.94
Rot. Bonds2

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

methyl 2-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)acetate (PubChem CID 86645296) has the molecular formula C7H11N3O3 and a molecular weight of 185.18 g/mol. Its IUPAC name is methyl 2-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)acetate
PubChem CID86645296
Molecular FormulaC7H11N3O3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Namemethyl 2-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)acetate
SMILESCOC(=O)Cn1nc(C)n(C)c1=O
InChIInChI=1S/C7H11N3O3/c1-5-8-10(4-6(11)13-3)7(12)9(5)2/h4H2,1-3H3
InChIKeyQLTHERXLGXSHFQ-UHFFFAOYSA-N
XLogP-0.94
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)acetate?
The IUPAC name of methyl 2-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)acetate (CID 86645296) is methyl 2-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for methyl 2-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for methyl 2-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)acetate is COC(=O)Cn1nc(C)n(C)c1=O.
What is the InChIKey of methyl 2-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)acetate?
The InChIKey is QLTHERXLGXSHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3/c1-5-8-10(4-6(11)13-3)7(12)9(5)2/h4H2,1-3H3.
What are the key properties of methyl 2-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)acetate?
methyl 2-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)acetate has a molecular weight of 185.18 g/mol, XLogP of -0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 86645296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).