2,5-ditert-butyl-4H-1,2,4-triazol-3-one

C10H19N3O — CID 136994976

IUPAC2,5-ditert-butyl-4H-1,2,4-triazol-3-one
SMILESCC(C)(C)c1nn(C(C)(C)C)c(=O)[nH]1
InChIInChI=1S/C10H19N3O/c1-9(2,3)7-11-8(14)13(12-7)10(4,5)6/h1-6H3,(H,11,12,14)
InChIKeyGLAXETRTTGKTGX-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.62
Rot. Bonds

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

2,5-ditert-butyl-4H-1,2,4-triazol-3-one (PubChem CID 136994976) has the molecular formula C10H19N3O and a molecular weight of 197.28 g/mol. Its IUPAC name is 2,5-ditert-butyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2,5-ditert-butyl-4H-1,2,4-triazol-3-one
PubChem CID136994976
Molecular FormulaC10H19N3O
Molecular Weight197.28 g/mol
Exact Mass197.15
IUPAC Name2,5-ditert-butyl-4H-1,2,4-triazol-3-one
SMILESCC(C)(C)c1nn(C(C)(C)C)c(=O)[nH]1
InChIInChI=1S/C10H19N3O/c1-9(2,3)7-11-8(14)13(12-7)10(4,5)6/h1-6H3,(H,11,12,14)
InChIKeyGLAXETRTTGKTGX-UHFFFAOYSA-N
XLogP1.62
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4,5-Tritert-butyl-1,2,4-triazol-3-one
CID 59000181
1-tert-butyl-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 136227105
2-tert-butyl-5-propan-2-yl-4H-1,2,4-triazol-3-one
CID 136482578
2-tert-butyl-5-ethyl-4H-1,2,4-triazol-3-one
CID 137301467
2,5-ditert-butyl-4H-1,2,4-triazol-3-one
CID 160738041
5-tert-butyl-2-propan-2-yl-4H-1,2,4-triazol-3-one
CID 176760582
5-(2-aminoethyl)-2-tert-butyl-4H-1,2,4-triazol-3-one
CID 136966029
5-(3-aminopropyl)-2-tert-butyl-4H-1,2,4-triazol-3-one
CID 136982061

Frequently Asked Questions

What is the IUPAC name of 2,5-ditert-butyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 2,5-ditert-butyl-4H-1,2,4-triazol-3-one (CID 136994976) is 2,5-ditert-butyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2,5-ditert-butyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2,5-ditert-butyl-4H-1,2,4-triazol-3-one is CC(C)(C)c1nn(C(C)(C)C)c(=O)[nH]1.
What is the InChIKey of 2,5-ditert-butyl-4H-1,2,4-triazol-3-one?
The InChIKey is GLAXETRTTGKTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O/c1-9(2,3)7-11-8(14)13(12-7)10(4,5)6/h1-6H3,(H,11,12,14).
What are the key properties of 2,5-ditert-butyl-4H-1,2,4-triazol-3-one?
2,5-ditert-butyl-4H-1,2,4-triazol-3-one has a molecular weight of 197.28 g/mol, XLogP of 1.62, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 136994976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).