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

C16H14BrF2N5O2 — CID 156863758

IUPAC5-amino-8-bromo-2-[(3,3-difluorooxolan-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESNc1nc(-c2ccccc2)c(Br)c2nn(CC3OCCC3(F)F)c(=O)n12
InChIInChI=1S/C16H14BrF2N5O2/c17-11-12(9-4-2-1-3-5-9)21-14(20)24-13(11)22-23(15(24)25)8-10-16(18,19)6-7-26-10/h1-5,10H,6-8H2,(H2,20,21)
InChIKeyGWWMPURHTLBXQU-UHFFFAOYSA-N
MW426.22 g/mol
LogP2.33
Rot. Bonds3

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

5-amino-8-bromo-2-[(3,3-difluorooxolan-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863758) has the molecular formula C16H14BrF2N5O2 and a molecular weight of 426.22 g/mol. Its IUPAC name is 5-amino-8-bromo-2-[(3,3-difluorooxolan-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-8-bromo-2-[(3,3-difluorooxolan-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863758
Molecular FormulaC16H14BrF2N5O2
Molecular Weight426.22 g/mol
Exact Mass425.03
IUPAC Name5-amino-8-bromo-2-[(3,3-difluorooxolan-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESNc1nc(-c2ccccc2)c(Br)c2nn(CC3OCCC3(F)F)c(=O)n12
InChIInChI=1S/C16H14BrF2N5O2/c17-11-12(9-4-2-1-3-5-9)21-14(20)24-13(11)22-23(15(24)25)8-10-16(18,19)6-7-26-10/h1-5,10H,6-8H2,(H2,20,21)
InChIKeyGWWMPURHTLBXQU-UHFFFAOYSA-N
XLogP2.33
TPSA87.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.22
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-bromo-2-[(3,3-difluorooxolan-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-8-bromo-2-[(3,3-difluorooxolan-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863758) is 5-amino-8-bromo-2-[(3,3-difluorooxolan-2-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-[(3,3-difluorooxolan-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-8-bromo-2-[(3,3-difluorooxolan-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Nc1nc(-c2ccccc2)c(Br)c2nn(CC3OCCC3(F)F)c(=O)n12.
What is the InChIKey of 5-amino-8-bromo-2-[(3,3-difluorooxolan-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is GWWMPURHTLBXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF2N5O2/c17-11-12(9-4-2-1-3-5-9)21-14(20)24-13(11)22-23(15(24)25)8-10-16(18,19)6-7-26-10/h1-5,10H,6-8H2,(H2,20,21).
What are the key properties of 5-amino-8-bromo-2-[(3,3-difluorooxolan-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-8-bromo-2-[(3,3-difluorooxolan-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 426.22 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-bromo-2-[(3,3-difluorooxolan-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).