5-tert-butyl-1-methyl-1,3,5-triazinan-2-one

C8H17N3O — CID 59694501

IUPAC5-tert-butyl-1-methyl-1,3,5-triazinan-2-one
SMILESCN1CN(C(C)(C)C)CNC1=O
InChIInChI=1S/C8H17N3O/c1-8(2,3)11-5-9-7(12)10(4)6-11/h5-6H2,1-4H3,(H,9,12)
InChIKeyAOJGAVJDAKKYAZ-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.66
Rot. Bonds

About 5-tert-butyl-1-methyl-1,3,5-triazinan-2-one

5-tert-butyl-1-methyl-1,3,5-triazinan-2-one (PubChem CID 59694501) has the molecular formula C8H17N3O and a molecular weight of 171.24 g/mol. Its IUPAC name is 5-tert-butyl-1-methyl-1,3,5-triazinan-2-one.

Molecular Properties

Compound Name5-tert-butyl-1-methyl-1,3,5-triazinan-2-one
PubChem CID59694501
Molecular FormulaC8H17N3O
Molecular Weight171.24 g/mol
Exact Mass171.14
IUPAC Name5-tert-butyl-1-methyl-1,3,5-triazinan-2-one
SMILESCN1CN(C(C)(C)C)CNC1=O
InChIInChI=1S/C8H17N3O/c1-8(2,3)11-5-9-7(12)10(4)6-11/h5-6H2,1-4H3,(H,9,12)
InChIKeyAOJGAVJDAKKYAZ-UHFFFAOYSA-N
XLogP0.66
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-methyl-1,3,5-triazinan-2-one?
The IUPAC name of 5-tert-butyl-1-methyl-1,3,5-triazinan-2-one (CID 59694501) is 5-tert-butyl-1-methyl-1,3,5-triazinan-2-one.
What is the SMILES notation for 5-tert-butyl-1-methyl-1,3,5-triazinan-2-one?
The canonical SMILES for 5-tert-butyl-1-methyl-1,3,5-triazinan-2-one is CN1CN(C(C)(C)C)CNC1=O.
What is the InChIKey of 5-tert-butyl-1-methyl-1,3,5-triazinan-2-one?
The InChIKey is AOJGAVJDAKKYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O/c1-8(2,3)11-5-9-7(12)10(4)6-11/h5-6H2,1-4H3,(H,9,12).
What are the key properties of 5-tert-butyl-1-methyl-1,3,5-triazinan-2-one?
5-tert-butyl-1-methyl-1,3,5-triazinan-2-one has a molecular weight of 171.24 g/mol, XLogP of 0.66, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-methyl-1,3,5-triazinan-2-one is sourced from PubChem (CID 59694501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).