2-tert-butyl-5-ethyl-4H-1,2,4-triazol-3-one

C8H15N3O — CID 137301467

IUPAC2-tert-butyl-5-ethyl-4H-1,2,4-triazol-3-one
SMILESCCc1nn(C(C)(C)C)c(=O)[nH]1
InChIInChI=1S/C8H15N3O/c1-5-6-9-7(12)11(10-6)8(2,3)4/h5H2,1-4H3,(H,9,10,12)
InChIKeyPAFIXYYKJLDKCP-UHFFFAOYSA-N
MW169.23 g/mol
LogP0.89
Rot. Bonds1

About 2-tert-butyl-5-ethyl-4H-1,2,4-triazol-3-one

2-tert-butyl-5-ethyl-4H-1,2,4-triazol-3-one (PubChem CID 137301467) has the molecular formula C8H15N3O and a molecular weight of 169.23 g/mol. Its IUPAC name is 2-tert-butyl-5-ethyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-ethyl-4H-1,2,4-triazol-3-one
PubChem CID137301467
Molecular FormulaC8H15N3O
Molecular Weight169.23 g/mol
Exact Mass169.12
IUPAC Name2-tert-butyl-5-ethyl-4H-1,2,4-triazol-3-one
SMILESCCc1nn(C(C)(C)C)c(=O)[nH]1
InChIInChI=1S/C8H15N3O/c1-5-6-9-7(12)11(10-6)8(2,3)4/h5H2,1-4H3,(H,9,10,12)
InChIKeyPAFIXYYKJLDKCP-UHFFFAOYSA-N
XLogP0.89
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-tert-butyl-5-ethyl-4H-1,2,4-triazol-3-one with MolForge

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Launch Full Analysis

Related Compounds

Amicarbazone
CID 153920
1-N,4-N-ditert-butyl-3,6-dimethyl-1,2,4,5-tetrazine-1,4-dicarboxamide
CID 71487623
N-(1,1-Dimethylethyl)-2,5-dihydro-3-(1-methylethyl)-5-oxo-1H-1,2,4-triazole-1-carboxamide
CID 135742572
4-amino-N-tert-butyl-5-oxo-3-propyl-1,2,4-triazole-1-carboxamide
CID 14653429
4-amino-N-tert-butyl-3-ethyl-5-oxo-1,2,4-triazole-1-carboxamide
CID 22635269
2,5-di(propan-2-yl)-4H-1,2,4-triazol-3-one
CID 135973345
1-tert-butyl-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 136227105
N-tert-butyl-5-oxo-3-propan-2-yl-4H-1,2,4-triazole-1-carbohydrazide
CID 136476950
2-tert-butyl-5-propan-2-yl-4H-1,2,4-triazol-3-one
CID 136482578
2,5-ditert-butyl-4H-1,2,4-triazol-3-one
CID 136994976
4-amino-N-tert-butyl-5-oxo-3-propan-2-yl-1,2,4-triazole-1-carboxamide;molecular hydrogen
CID 158393080
4-amino-N-tert-butyl-3-ethyl-5-oxo-1,2,4-triazole-1-carboxamide;methane
CID 160732575

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-ethyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-tert-butyl-5-ethyl-4H-1,2,4-triazol-3-one (CID 137301467) is 2-tert-butyl-5-ethyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-tert-butyl-5-ethyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-tert-butyl-5-ethyl-4H-1,2,4-triazol-3-one is CCc1nn(C(C)(C)C)c(=O)[nH]1.
What is the InChIKey of 2-tert-butyl-5-ethyl-4H-1,2,4-triazol-3-one?
The InChIKey is PAFIXYYKJLDKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O/c1-5-6-9-7(12)11(10-6)8(2,3)4/h5H2,1-4H3,(H,9,10,12).
What are the key properties of 2-tert-butyl-5-ethyl-4H-1,2,4-triazol-3-one?
2-tert-butyl-5-ethyl-4H-1,2,4-triazol-3-one has a molecular weight of 169.23 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-ethyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137301467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).