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

C6H9N3O2 — CID 79475025

IUPACmethyl 2-(4-methyl-1,2,4-triazol-3-yl)acetate
SMILESCOC(=O)Cc1nncn1C
InChIInChI=1S/C6H9N3O2/c1-9-4-7-8-5(9)3-6(10)11-2/h4H,3H2,1-2H3
InChIKeyBOTDGGBMJLBJHZ-UHFFFAOYSA-N
MW155.16 g/mol
LogP-0.47
Rot. Bonds2

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

methyl 2-(4-methyl-1,2,4-triazol-3-yl)acetate (PubChem CID 79475025) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is methyl 2-(4-methyl-1,2,4-triazol-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-methyl-1,2,4-triazol-3-yl)acetate
PubChem CID79475025
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Namemethyl 2-(4-methyl-1,2,4-triazol-3-yl)acetate
SMILESCOC(=O)Cc1nncn1C
InChIInChI=1S/C6H9N3O2/c1-9-4-7-8-5(9)3-6(10)11-2/h4H,3H2,1-2H3
InChIKeyBOTDGGBMJLBJHZ-UHFFFAOYSA-N
XLogP-0.47
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-(4-methyl-1,2,4-triazol-3-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-(4-methyl-1,2,4-triazol-3-yl)acetate?
The IUPAC name of methyl 2-(4-methyl-1,2,4-triazol-3-yl)acetate (CID 79475025) is methyl 2-(4-methyl-1,2,4-triazol-3-yl)acetate.
What is the SMILES notation for methyl 2-(4-methyl-1,2,4-triazol-3-yl)acetate?
The canonical SMILES for methyl 2-(4-methyl-1,2,4-triazol-3-yl)acetate is COC(=O)Cc1nncn1C.
What is the InChIKey of methyl 2-(4-methyl-1,2,4-triazol-3-yl)acetate?
The InChIKey is BOTDGGBMJLBJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-9-4-7-8-5(9)3-6(10)11-2/h4H,3H2,1-2H3.
What are the key properties of methyl 2-(4-methyl-1,2,4-triazol-3-yl)acetate?
methyl 2-(4-methyl-1,2,4-triazol-3-yl)acetate has a molecular weight of 155.16 g/mol, XLogP of -0.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methyl-1,2,4-triazol-3-yl)acetate is sourced from PubChem (CID 79475025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).