2,4,5-tritert-butyl-1,2,4-triazol-3-one

C14H27N3O — CID 59000181

IUPAC2,4,5-tritert-butyl-1,2,4-triazol-3-one
SMILESCC(C)(C)c1nn(C(C)(C)C)c(=O)n1C(C)(C)C
InChIInChI=1S/C14H27N3O/c1-12(2,3)10-15-17(14(7,8)9)11(18)16(10)13(4,5)6/h1-9H3
InChIKeyCONDZYICWLMHNZ-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.85
Rot. Bonds

About 2,4,5-tritert-butyl-1,2,4-triazol-3-one

2,4,5-tritert-butyl-1,2,4-triazol-3-one (PubChem CID 59000181) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is 2,4,5-tritert-butyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2,4,5-tritert-butyl-1,2,4-triazol-3-one
PubChem CID59000181
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC Name2,4,5-tritert-butyl-1,2,4-triazol-3-one
SMILESCC(C)(C)c1nn(C(C)(C)C)c(=O)n1C(C)(C)C
InChIInChI=1S/C14H27N3O/c1-12(2,3)10-15-17(14(7,8)9)11(18)16(10)13(4,5)6/h1-9H3
InChIKeyCONDZYICWLMHNZ-UHFFFAOYSA-N
XLogP2.85
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-tritert-butyl-1,2,4-triazol-3-one?
The IUPAC name of 2,4,5-tritert-butyl-1,2,4-triazol-3-one (CID 59000181) is 2,4,5-tritert-butyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2,4,5-tritert-butyl-1,2,4-triazol-3-one?
The canonical SMILES for 2,4,5-tritert-butyl-1,2,4-triazol-3-one is CC(C)(C)c1nn(C(C)(C)C)c(=O)n1C(C)(C)C.
What is the InChIKey of 2,4,5-tritert-butyl-1,2,4-triazol-3-one?
The InChIKey is CONDZYICWLMHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O/c1-12(2,3)10-15-17(14(7,8)9)11(18)16(10)13(4,5)6/h1-9H3.
What are the key properties of 2,4,5-tritert-butyl-1,2,4-triazol-3-one?
2,4,5-tritert-butyl-1,2,4-triazol-3-one has a molecular weight of 253.39 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-tritert-butyl-1,2,4-triazol-3-one is sourced from PubChem (CID 59000181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).