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

C20H38N6O2 — CID 160738041

IUPAC2,5-ditert-butyl-4H-1,2,4-triazol-3-one
SMILESCC(C)(C)c1nn(C(C)(C)C)c(=O)[nH]1.CC(C)(C)c1nn(C(C)(C)C)c(=O)[nH]1
InChIInChI=1S/2C10H19N3O/c2*1-9(2,3)7-11-8(14)13(12-7)10(4,5)6/h2*1-6H3,(H,11,12,14)
InChIKeyRVFAHEOGOUOQFD-UHFFFAOYSA-N
MW394.56 g/mol
LogP3.25
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 160738041) has the molecular formula C20H38N6O2 and a molecular weight of 394.56 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 CID160738041
Molecular FormulaC20H38N6O2
Molecular Weight394.56 g/mol
Exact Mass394.31
IUPAC Name2,5-ditert-butyl-4H-1,2,4-triazol-3-one
SMILESCC(C)(C)c1nn(C(C)(C)C)c(=O)[nH]1.CC(C)(C)c1nn(C(C)(C)C)c(=O)[nH]1
InChIInChI=1S/2C10H19N3O/c2*1-9(2,3)7-11-8(14)13(12-7)10(4,5)6/h2*1-6H3,(H,11,12,14)
InChIKeyRVFAHEOGOUOQFD-UHFFFAOYSA-N
XLogP3.25
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-ditert-butyl-4H-1,2,4-triazol-3-one
CID 136994976

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 160738041) 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.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 RVFAHEOGOUOQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H19N3O/c2*1-9(2,3)7-11-8(14)13(12-7)10(4,5)6/h2*1-6H3,(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 394.56 g/mol, XLogP of 3.25, 0 rotatable bonds, 2 hydrogen bond donors, and 6 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 160738041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).