2-amino-6-[(3,5-dibromophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C15H15Br2N5O — CID 155551912

IUPAC2-amino-6-[(3,5-dibromophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)c1nc2nc(N)[nH]n2c(=O)c1Cc1cc(Br)cc(Br)c1
InChIInChI=1S/C15H15Br2N5O/c1-7(2)12-11(5-8-3-9(16)6-10(17)4-8)13(23)22-15(19-12)20-14(18)21-22/h3-4,6-7H,5H2,1-2H3,(H3,18,19,20,21)
InChIKeyFRAIVWVTZDIGDS-UHFFFAOYSA-N
MW441.13 g/mol
LogP3.24
Rot. Bonds3

About 2-amino-6-[(3,5-dibromophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-amino-6-[(3,5-dibromophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 155551912) has the molecular formula C15H15Br2N5O and a molecular weight of 441.13 g/mol. Its IUPAC name is 2-amino-6-[(3,5-dibromophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-amino-6-[(3,5-dibromophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID155551912
Molecular FormulaC15H15Br2N5O
Molecular Weight441.13 g/mol
Exact Mass438.96
IUPAC Name2-amino-6-[(3,5-dibromophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)c1nc2nc(N)[nH]n2c(=O)c1Cc1cc(Br)cc(Br)c1
InChIInChI=1S/C15H15Br2N5O/c1-7(2)12-11(5-8-3-9(16)6-10(17)4-8)13(23)22-15(19-12)20-14(18)21-22/h3-4,6-7H,5H2,1-2H3,(H3,18,19,20,21)
InChIKeyFRAIVWVTZDIGDS-UHFFFAOYSA-N
XLogP3.24
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.13
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(3,5-dibromophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-amino-6-[(3,5-dibromophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 155551912) is 2-amino-6-[(3,5-dibromophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-amino-6-[(3,5-dibromophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-amino-6-[(3,5-dibromophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CC(C)c1nc2nc(N)[nH]n2c(=O)c1Cc1cc(Br)cc(Br)c1.
What is the InChIKey of 2-amino-6-[(3,5-dibromophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is FRAIVWVTZDIGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Br2N5O/c1-7(2)12-11(5-8-3-9(16)6-10(17)4-8)13(23)22-15(19-12)20-14(18)21-22/h3-4,6-7H,5H2,1-2H3,(H3,18,19,20,21).
What are the key properties of 2-amino-6-[(3,5-dibromophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-amino-6-[(3,5-dibromophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 441.13 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(3,5-dibromophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155551912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).