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

C15H15BrClN5O — CID 155491018

IUPAC2-amino-6-[(3-bromo-4-chlorophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)c1nc2nc(N)[nH]n2c(=O)c1Cc1ccc(Cl)c(Br)c1
InChIInChI=1S/C15H15BrClN5O/c1-7(2)12-9(5-8-3-4-11(17)10(16)6-8)13(23)22-15(19-12)20-14(18)21-22/h3-4,6-7H,5H2,1-2H3,(H3,18,19,20,21)
InChIKeyWKTVEPAXEKXDKZ-UHFFFAOYSA-N
MW396.68 g/mol
LogP3.13
Rot. Bonds3

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

2-amino-6-[(3-bromo-4-chlorophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 155491018) has the molecular formula C15H15BrClN5O and a molecular weight of 396.68 g/mol. Its IUPAC name is 2-amino-6-[(3-bromo-4-chlorophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-amino-6-[(3-bromo-4-chlorophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID155491018
Molecular FormulaC15H15BrClN5O
Molecular Weight396.68 g/mol
Exact Mass395.01
IUPAC Name2-amino-6-[(3-bromo-4-chlorophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)c1nc2nc(N)[nH]n2c(=O)c1Cc1ccc(Cl)c(Br)c1
InChIInChI=1S/C15H15BrClN5O/c1-7(2)12-9(5-8-3-4-11(17)10(16)6-8)13(23)22-15(19-12)20-14(18)21-22/h3-4,6-7H,5H2,1-2H3,(H3,18,19,20,21)
InChIKeyWKTVEPAXEKXDKZ-UHFFFAOYSA-N
XLogP3.13
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.68
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-6-[(3-bromophenyl)methyl]-5-cyclopropyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 155554106
2-amino-6-[(3,4-dichlorophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 155554273
2-amino-6-[(3-chlorophenyl)methyl]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53389636
2-amino-6-[(3-chlorophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53389637
2-amino-6-[(3-chlorophenyl)methyl]-5-ethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53389641
2-amino-5-butyl-6-[(3-chlorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53389710
2-amino-6-[(3-chlorophenyl)methyl]-5-cyclopropyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53389845
2-amino-6-[(3-chlorophenyl)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53389980
2-amino-6-[(3-chlorophenyl)methyl]-5-heptyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 155522874
2-amino-6-[(2-chlorophenyl)methyl]-5-cyclopropyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 155523645
2-amino-6-[(3-chlorophenyl)methyl]-5-(2-ethylbutyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 155531561
2-amino-6-[(3-chlorophenyl)methyl]-5-hexyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 155550777

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(3-bromo-4-chlorophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-amino-6-[(3-bromo-4-chlorophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 155491018) is 2-amino-6-[(3-bromo-4-chlorophenyl)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-bromo-4-chlorophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-amino-6-[(3-bromo-4-chlorophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CC(C)c1nc2nc(N)[nH]n2c(=O)c1Cc1ccc(Cl)c(Br)c1.
What is the InChIKey of 2-amino-6-[(3-bromo-4-chlorophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is WKTVEPAXEKXDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClN5O/c1-7(2)12-9(5-8-3-4-11(17)10(16)6-8)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-bromo-4-chlorophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-amino-6-[(3-bromo-4-chlorophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 396.68 g/mol, XLogP of 3.13, 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-bromo-4-chlorophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155491018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).