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

C7H11N3O2 — CID 18801922

IUPACmethyl 2-(3-ethyl-1H-1,2,4-triazol-5-yl)acetate
SMILESCCc1n[nH]c(CC(=O)OC)n1
InChIInChI=1S/C7H11N3O2/c1-3-5-8-6(10-9-5)4-7(11)12-2/h3-4H2,1-2H3,(H,8,9,10)
InChIKeyNKUITLFOHYBRAQ-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.08
Rot. Bonds3

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

methyl 2-(3-ethyl-1H-1,2,4-triazol-5-yl)acetate (PubChem CID 18801922) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is methyl 2-(3-ethyl-1H-1,2,4-triazol-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-ethyl-1H-1,2,4-triazol-5-yl)acetate
PubChem CID18801922
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Namemethyl 2-(3-ethyl-1H-1,2,4-triazol-5-yl)acetate
SMILESCCc1n[nH]c(CC(=O)OC)n1
InChIInChI=1S/C7H11N3O2/c1-3-5-8-6(10-9-5)4-7(11)12-2/h3-4H2,1-2H3,(H,8,9,10)
InChIKeyNKUITLFOHYBRAQ-UHFFFAOYSA-N
XLogP0.08
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-ethyl-1H-1,2,4-triazol-5-yl)acetate?
The IUPAC name of methyl 2-(3-ethyl-1H-1,2,4-triazol-5-yl)acetate (CID 18801922) is methyl 2-(3-ethyl-1H-1,2,4-triazol-5-yl)acetate.
What is the SMILES notation for methyl 2-(3-ethyl-1H-1,2,4-triazol-5-yl)acetate?
The canonical SMILES for methyl 2-(3-ethyl-1H-1,2,4-triazol-5-yl)acetate is CCc1n[nH]c(CC(=O)OC)n1.
What is the InChIKey of methyl 2-(3-ethyl-1H-1,2,4-triazol-5-yl)acetate?
The InChIKey is NKUITLFOHYBRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-3-5-8-6(10-9-5)4-7(11)12-2/h3-4H2,1-2H3,(H,8,9,10).
What are the key properties of methyl 2-(3-ethyl-1H-1,2,4-triazol-5-yl)acetate?
methyl 2-(3-ethyl-1H-1,2,4-triazol-5-yl)acetate has a molecular weight of 169.18 g/mol, XLogP of 0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-ethyl-1H-1,2,4-triazol-5-yl)acetate is sourced from PubChem (CID 18801922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).