2-(1-aminoethyl)-3-(cyclobutadienyl)pyrrolo[1,2-a][1,3,5]triazin-4-one

C12H12N4O — CID 90200464

IUPAC2-(1-aminoethyl)-3-(cyclobutadienyl)pyrrolo[1,2-a][1,3,5]triazin-4-one
SMILESCC(N)c1nc2cccn2c(=O)n1C1=CC=C1
InChIInChI=1S/C12H12N4O/c1-8(13)11-14-10-6-3-7-15(10)12(17)16(11)9-4-2-5-9/h2-8H,13H2,1H3
InChIKeyBIMFWGKKXQZXIO-UHFFFAOYSA-N
MW228.26 g/mol
LogP0.93
Rot. Bonds2

About 2-(1-aminoethyl)-3-(cyclobutadienyl)pyrrolo[1,2-a][1,3,5]triazin-4-one

2-(1-aminoethyl)-3-(cyclobutadienyl)pyrrolo[1,2-a][1,3,5]triazin-4-one (PubChem CID 90200464) has the molecular formula C12H12N4O and a molecular weight of 228.26 g/mol. Its IUPAC name is 2-(1-aminoethyl)-3-(cyclobutadienyl)pyrrolo[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-(1-aminoethyl)-3-(cyclobutadienyl)pyrrolo[1,2-a][1,3,5]triazin-4-one
PubChem CID90200464
Molecular FormulaC12H12N4O
Molecular Weight228.26 g/mol
Exact Mass228.10
IUPAC Name2-(1-aminoethyl)-3-(cyclobutadienyl)pyrrolo[1,2-a][1,3,5]triazin-4-one
SMILESCC(N)c1nc2cccn2c(=O)n1C1=CC=C1
InChIInChI=1S/C12H12N4O/c1-8(13)11-14-10-6-3-7-15(10)12(17)16(11)9-4-2-5-9/h2-8H,13H2,1H3
InChIKeyBIMFWGKKXQZXIO-UHFFFAOYSA-N
XLogP0.93
TPSA65.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-3-(cyclobutadienyl)pyrrolo[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 2-(1-aminoethyl)-3-(cyclobutadienyl)pyrrolo[1,2-a][1,3,5]triazin-4-one (CID 90200464) is 2-(1-aminoethyl)-3-(cyclobutadienyl)pyrrolo[1,2-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-(1-aminoethyl)-3-(cyclobutadienyl)pyrrolo[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-(1-aminoethyl)-3-(cyclobutadienyl)pyrrolo[1,2-a][1,3,5]triazin-4-one is CC(N)c1nc2cccn2c(=O)n1C1=CC=C1.
What is the InChIKey of 2-(1-aminoethyl)-3-(cyclobutadienyl)pyrrolo[1,2-a][1,3,5]triazin-4-one?
The InChIKey is BIMFWGKKXQZXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-8(13)11-14-10-6-3-7-15(10)12(17)16(11)9-4-2-5-9/h2-8H,13H2,1H3.
What are the key properties of 2-(1-aminoethyl)-3-(cyclobutadienyl)pyrrolo[1,2-a][1,3,5]triazin-4-one?
2-(1-aminoethyl)-3-(cyclobutadienyl)pyrrolo[1,2-a][1,3,5]triazin-4-one has a molecular weight of 228.26 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-3-(cyclobutadienyl)pyrrolo[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 90200464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).