2-tert-butyl-4-(2-ethoxyethyl)-5-methyl-1,2,4-triazol-3-one

C11H21N3O2 — CID 75522136

IUPAC2-tert-butyl-4-(2-ethoxyethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCCOCCn1c(C)nn(C(C)(C)C)c1=O
InChIInChI=1S/C11H21N3O2/c1-6-16-8-7-13-9(2)12-14(10(13)15)11(3,4)5/h6-8H2,1-5H3
InChIKeyXXONZXBJPUVQAV-UHFFFAOYSA-N
MW227.31 g/mol
LogP1.14
Rot. Bonds4

About 2-tert-butyl-4-(2-ethoxyethyl)-5-methyl-1,2,4-triazol-3-one

2-tert-butyl-4-(2-ethoxyethyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 75522136) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 2-tert-butyl-4-(2-ethoxyethyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-(2-ethoxyethyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID75522136
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Name2-tert-butyl-4-(2-ethoxyethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCCOCCn1c(C)nn(C(C)(C)C)c1=O
InChIInChI=1S/C11H21N3O2/c1-6-16-8-7-13-9(2)12-14(10(13)15)11(3,4)5/h6-8H2,1-5H3
InChIKeyXXONZXBJPUVQAV-UHFFFAOYSA-N
XLogP1.14
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(2-ethoxyethyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-tert-butyl-4-(2-ethoxyethyl)-5-methyl-1,2,4-triazol-3-one (CID 75522136) is 2-tert-butyl-4-(2-ethoxyethyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-tert-butyl-4-(2-ethoxyethyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-tert-butyl-4-(2-ethoxyethyl)-5-methyl-1,2,4-triazol-3-one is CCOCCn1c(C)nn(C(C)(C)C)c1=O.
What is the InChIKey of 2-tert-butyl-4-(2-ethoxyethyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is XXONZXBJPUVQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-6-16-8-7-13-9(2)12-14(10(13)15)11(3,4)5/h6-8H2,1-5H3.
What are the key properties of 2-tert-butyl-4-(2-ethoxyethyl)-5-methyl-1,2,4-triazol-3-one?
2-tert-butyl-4-(2-ethoxyethyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 227.31 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(2-ethoxyethyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 75522136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).