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

C7H11N3O4 — CID 140975375

IUPACethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl carbonate
SMILESCCOC(=O)OCCn1cn[nH]c1=O
InChIInChI=1S/C7H11N3O4/c1-2-13-7(12)14-4-3-10-5-8-9-6(10)11/h5H,2-4H2,1H3,(H,9,11)
InChIKeyAAHLISDIQHONDV-UHFFFAOYSA-N
MW201.18 g/mol
LogP-0.26
Rot. Bonds4

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

ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl carbonate (PubChem CID 140975375) has the molecular formula C7H11N3O4 and a molecular weight of 201.18 g/mol. Its IUPAC name is ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl carbonate.

Molecular Properties

Compound Nameethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl carbonate
PubChem CID140975375
Molecular FormulaC7H11N3O4
Molecular Weight201.18 g/mol
Exact Mass201.07
IUPAC Nameethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl carbonate
SMILESCCOC(=O)OCCn1cn[nH]c1=O
InChIInChI=1S/C7H11N3O4/c1-2-13-7(12)14-4-3-10-5-8-9-6(10)11/h5H,2-4H2,1H3,(H,9,11)
InChIKeyAAHLISDIQHONDV-UHFFFAOYSA-N
XLogP-0.26
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-methoxyethyl)-1H-1,2,4-triazol-5-one
CID 115393637
2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl acetate
CID 156847483

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl carbonate?
The IUPAC name of ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl carbonate (CID 140975375) is ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl carbonate.
What is the SMILES notation for ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl carbonate?
The canonical SMILES for ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl carbonate is CCOC(=O)OCCn1cn[nH]c1=O.
What is the InChIKey of ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl carbonate?
The InChIKey is AAHLISDIQHONDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O4/c1-2-13-7(12)14-4-3-10-5-8-9-6(10)11/h5H,2-4H2,1H3,(H,9,11).
What are the key properties of ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl carbonate?
ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl carbonate has a molecular weight of 201.18 g/mol, XLogP of -0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl carbonate is sourced from PubChem (CID 140975375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).