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

C6H9N3O2 — CID 18801920

IUPACmethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
SMILESCOC(=O)Cc1n[nH]c(C)n1
InChIInChI=1S/C6H9N3O2/c1-4-7-5(9-8-4)3-6(10)11-2/h3H2,1-2H3,(H,7,8,9)
InChIKeyKTXFEAHCVYNOBY-UHFFFAOYSA-N
MW155.16 g/mol
LogP-0.17
Rot. Bonds2

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

methyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate (PubChem CID 18801920) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is methyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
PubChem CID18801920
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Namemethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
SMILESCOC(=O)Cc1n[nH]c(C)n1
InChIInChI=1S/C6H9N3O2/c1-4-7-5(9-8-4)3-6(10)11-2/h3H2,1-2H3,(H,7,8,9)
InChIKeyKTXFEAHCVYNOBY-UHFFFAOYSA-N
XLogP-0.17
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate?
The IUPAC name of methyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate (CID 18801920) is methyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate.
What is the SMILES notation for methyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate?
The canonical SMILES for methyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate is COC(=O)Cc1n[nH]c(C)n1.
What is the InChIKey of methyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate?
The InChIKey is KTXFEAHCVYNOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-4-7-5(9-8-4)3-6(10)11-2/h3H2,1-2H3,(H,7,8,9).
What are the key properties of methyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate?
methyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate has a molecular weight of 155.16 g/mol, XLogP of -0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate is sourced from PubChem (CID 18801920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).