6-tert-butyl-8-(naphthalen-1-ylmethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C20H21N5O — CID 69483446

IUPAC6-tert-butyl-8-(naphthalen-1-ylmethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCC(C)(C)c1cn2c(=O)[nH]nc2c(NCc2cccc3ccccc23)n1
InChIInChI=1S/C20H21N5O/c1-20(2,3)16-12-25-18(23-24-19(25)26)17(22-16)21-11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12H,11H2,1-3H3,(H,21,22)(H,24,26)
InChIKeyFQMZPLVJBYSWJG-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.48
Rot. Bonds3

About 6-tert-butyl-8-(naphthalen-1-ylmethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

6-tert-butyl-8-(naphthalen-1-ylmethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 69483446) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 6-tert-butyl-8-(naphthalen-1-ylmethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-8-(naphthalen-1-ylmethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID69483446
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name6-tert-butyl-8-(naphthalen-1-ylmethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCC(C)(C)c1cn2c(=O)[nH]nc2c(NCc2cccc3ccccc23)n1
InChIInChI=1S/C20H21N5O/c1-20(2,3)16-12-25-18(23-24-19(25)26)17(22-16)21-11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12H,11H2,1-3H3,(H,21,22)(H,24,26)
InChIKeyFQMZPLVJBYSWJG-UHFFFAOYSA-N
XLogP3.48
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-(naphthalen-1-ylmethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 6-tert-butyl-8-(naphthalen-1-ylmethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 69483446) is 6-tert-butyl-8-(naphthalen-1-ylmethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 6-tert-butyl-8-(naphthalen-1-ylmethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 6-tert-butyl-8-(naphthalen-1-ylmethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is CC(C)(C)c1cn2c(=O)[nH]nc2c(NCc2cccc3ccccc23)n1.
What is the InChIKey of 6-tert-butyl-8-(naphthalen-1-ylmethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is FQMZPLVJBYSWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c1-20(2,3)16-12-25-18(23-24-19(25)26)17(22-16)21-11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12H,11H2,1-3H3,(H,21,22)(H,24,26).
What are the key properties of 6-tert-butyl-8-(naphthalen-1-ylmethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
6-tert-butyl-8-(naphthalen-1-ylmethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 347.42 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-(naphthalen-1-ylmethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 69483446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).