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

C6H9N3O3 — CID 156847483

IUPAC2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl acetate
SMILESCC(=O)OCCn1cn[nH]c1=O
InChIInChI=1S/C6H9N3O3/c1-5(10)12-3-2-9-4-7-8-6(9)11/h4H,2-3H2,1H3,(H,8,11)
InChIKeyKKZVQPKCWLMIIO-UHFFFAOYSA-N
MW171.16 g/mol
LogP-0.87
Rot. Bonds3

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

2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl acetate (PubChem CID 156847483) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is 2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl acetate.

Molecular Properties

Compound Name2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl acetate
PubChem CID156847483
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Name2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl acetate
SMILESCC(=O)OCCn1cn[nH]c1=O
InChIInChI=1S/C6H9N3O3/c1-5(10)12-3-2-9-4-7-8-6(9)11/h4H,2-3H2,1H3,(H,8,11)
InChIKeyKKZVQPKCWLMIIO-UHFFFAOYSA-N
XLogP-0.87
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-4-(2-methoxyethyl)-1H-1,2,4-triazol-5-one
CID 58011779
4-(2-methoxyethyl)-1H-1,2,4-triazol-5-one
CID 115393637
ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl carbonate
CID 140975375
ethyl 3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoate
CID 156847354
ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoate
CID 156847383
Ethyl 2-(3-bromo-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)acetate
CID 156847407
ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)acetate
CID 156847414
Ethyl 2-(3-bromo-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)propanoate
CID 156847478
2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)ethyl acetate
CID 156847503
2-[Carbamoyl(methanimidoyl)amino]ethyl acetate
CID 156847595
methyl 2-(3-chloro-5-oxo-1H-1,2,4-triazol-4-yl)acetate
CID 55267716
methyl 2-(3-amino-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetate
CID 154878849

Frequently Asked Questions

What is the IUPAC name of 2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl acetate?
The IUPAC name of 2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl acetate (CID 156847483) is 2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl acetate.
What is the SMILES notation for 2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl acetate?
The canonical SMILES for 2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl acetate is CC(=O)OCCn1cn[nH]c1=O.
What is the InChIKey of 2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl acetate?
The InChIKey is KKZVQPKCWLMIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3/c1-5(10)12-3-2-9-4-7-8-6(9)11/h4H,2-3H2,1H3,(H,8,11).
What are the key properties of 2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl acetate?
2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl acetate has a molecular weight of 171.16 g/mol, XLogP of -0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl acetate is sourced from PubChem (CID 156847483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).