5-amino-8-bromo-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C16H13BrN6O2 — CID 156863697

About 5-amino-8-bromo-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-amino-8-bromo-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863697) has the molecular formula C16H13BrN6O2 and a molecular weight of 401.22 g/mol. Its IUPAC name is 5-amino-8-bromo-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

• Compound Name: 5-amino-8-bromo-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
• PubChem CID: 156863697
• Molecular Formula: C16H13BrN6O2
• Molecular Weight: 401.22 g/mol
• Exact Mass: 400.03
• IUPAC Name: 5-amino-8-bromo-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
• SMILES: Cc1ocnc1Cn1nc2c(Br)c(-c3ccccc3)nc(N)n2c1=O
• InChI: InChI=1S/C16H13BrN6O2/c1-9-11(19-8-25-9)7-22-16(24)23-14(21-22)12(17)13(20-15(23)18)10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H2,18,20)
• InChIKey: IXIINDRBFGCSQM-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 104.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.22
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-amino-8-bromo-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?

The IUPAC name of 5-amino-8-bromo-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863697) is 5-amino-8-bromo-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

What is the SMILES notation for 5-amino-8-bromo-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?

The canonical SMILES for 5-amino-8-bromo-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1ocnc1Cn1nc2c(Br)c(-c3ccccc3)nc(N)n2c1=O.

What is the InChIKey of 5-amino-8-bromo-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?

The InChIKey is IXIINDRBFGCSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN6O2/c1-9-11(19-8-25-9)7-22-16(24)23-14(21-22)12(17)13(20-15(23)18)10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H2,18,20).

What are the key properties of 5-amino-8-bromo-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?

5-amino-8-bromo-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 401.22 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-8-bromo-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).