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

C17H15BrF3N5O2 — CID 156863686

IUPAC5-amino-8-bromo-7-phenyl-2-[[3-(trifluoromethyl)oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESNc1nc(-c2ccccc2)c(Br)c2nn(CC3OCCC3C(F)(F)F)c(=O)n12
InChIInChI=1S/C17H15BrF3N5O2/c18-12-13(9-4-2-1-3-5-9)23-15(22)26-14(12)24-25(16(26)27)8-11-10(6-7-28-11)17(19,20)21/h1-5,10-11H,6-8H2,(H2,22,23)
InChIKeyVXGVLJIVPWXKHN-UHFFFAOYSA-N
MW458.24 g/mol
LogP2.87
Rot. Bonds3

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

5-amino-8-bromo-7-phenyl-2-[[3-(trifluoromethyl)oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863686) has the molecular formula C17H15BrF3N5O2 and a molecular weight of 458.24 g/mol. Its IUPAC name is 5-amino-8-bromo-7-phenyl-2-[[3-(trifluoromethyl)oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-8-bromo-7-phenyl-2-[[3-(trifluoromethyl)oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863686
Molecular FormulaC17H15BrF3N5O2
Molecular Weight458.24 g/mol
Exact Mass457.04
IUPAC Name5-amino-8-bromo-7-phenyl-2-[[3-(trifluoromethyl)oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESNc1nc(-c2ccccc2)c(Br)c2nn(CC3OCCC3C(F)(F)F)c(=O)n12
InChIInChI=1S/C17H15BrF3N5O2/c18-12-13(9-4-2-1-3-5-9)23-15(22)26-14(12)24-25(16(26)27)8-11-10(6-7-28-11)17(19,20)21/h1-5,10-11H,6-8H2,(H2,22,23)
InChIKeyVXGVLJIVPWXKHN-UHFFFAOYSA-N
XLogP2.87
TPSA87.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.24
LogP ≤ 52.87
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-7-phenyl-2-[[3-(trifluoromethyl)oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-8-bromo-7-phenyl-2-[[3-(trifluoromethyl)oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863686) is 5-amino-8-bromo-7-phenyl-2-[[3-(trifluoromethyl)oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-8-bromo-7-phenyl-2-[[3-(trifluoromethyl)oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-8-bromo-7-phenyl-2-[[3-(trifluoromethyl)oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Nc1nc(-c2ccccc2)c(Br)c2nn(CC3OCCC3C(F)(F)F)c(=O)n12.
What is the InChIKey of 5-amino-8-bromo-7-phenyl-2-[[3-(trifluoromethyl)oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is VXGVLJIVPWXKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF3N5O2/c18-12-13(9-4-2-1-3-5-9)23-15(22)26-14(12)24-25(16(26)27)8-11-10(6-7-28-11)17(19,20)21/h1-5,10-11H,6-8H2,(H2,22,23).
What are the key properties of 5-amino-8-bromo-7-phenyl-2-[[3-(trifluoromethyl)oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-8-bromo-7-phenyl-2-[[3-(trifluoromethyl)oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 458.24 g/mol, XLogP of 2.87, 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-7-phenyl-2-[[3-(trifluoromethyl)oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).