1-(1,2,4-triazol-4-yl)ethyl acetate

C6H9N3O2 — CID 134909668

IUPAC1-(1,2,4-triazol-4-yl)ethyl acetate
SMILESCC(=O)OC(C)n1cnnc1
InChIInChI=1S/C6H9N3O2/c1-5(11-6(2)10)9-3-7-8-4-9/h3-5H,1-2H3
InChIKeyAQACESHJIANJQG-UHFFFAOYSA-N
MW155.16 g/mol
LogP0.36
Rot. Bonds2

About 1-(1,2,4-triazol-4-yl)ethyl acetate

1-(1,2,4-triazol-4-yl)ethyl acetate (PubChem CID 134909668) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is 1-(1,2,4-triazol-4-yl)ethyl acetate.

Molecular Properties

Compound Name1-(1,2,4-triazol-4-yl)ethyl acetate
PubChem CID134909668
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Name1-(1,2,4-triazol-4-yl)ethyl acetate
SMILESCC(=O)OC(C)n1cnnc1
InChIInChI=1S/C6H9N3O2/c1-5(11-6(2)10)9-3-7-8-4-9/h3-5H,1-2H3
InChIKeyAQACESHJIANJQG-UHFFFAOYSA-N
XLogP0.36
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 ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,4-triazol-4-yl)ethyl acetate?
The IUPAC name of 1-(1,2,4-triazol-4-yl)ethyl acetate (CID 134909668) is 1-(1,2,4-triazol-4-yl)ethyl acetate.
What is the SMILES notation for 1-(1,2,4-triazol-4-yl)ethyl acetate?
The canonical SMILES for 1-(1,2,4-triazol-4-yl)ethyl acetate is CC(=O)OC(C)n1cnnc1.
What is the InChIKey of 1-(1,2,4-triazol-4-yl)ethyl acetate?
The InChIKey is AQACESHJIANJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-5(11-6(2)10)9-3-7-8-4-9/h3-5H,1-2H3.
What are the key properties of 1-(1,2,4-triazol-4-yl)ethyl acetate?
1-(1,2,4-triazol-4-yl)ethyl acetate has a molecular weight of 155.16 g/mol, XLogP of 0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,4-triazol-4-yl)ethyl acetate is sourced from PubChem (CID 134909668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).