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

C14H11BrF3N5O — CID 156863661

IUPAC5-amino-8-bromo-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESNc1nc(-c2ccccc2)c(Br)c2nn(CCC(F)(F)F)c(=O)n12
InChIInChI=1S/C14H11BrF3N5O/c15-9-10(8-4-2-1-3-5-8)20-12(19)23-11(9)21-22(13(23)24)7-6-14(16,17)18/h1-5H,6-7H2,(H2,19,20)
InChIKeyWBOVRULAWJZKKY-UHFFFAOYSA-N
MW402.17 g/mol
LogP2.86
Rot. Bonds3

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

5-amino-8-bromo-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863661) has the molecular formula C14H11BrF3N5O and a molecular weight of 402.17 g/mol. Its IUPAC name is 5-amino-8-bromo-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-8-bromo-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863661
Molecular FormulaC14H11BrF3N5O
Molecular Weight402.17 g/mol
Exact Mass401.01
IUPAC Name5-amino-8-bromo-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESNc1nc(-c2ccccc2)c(Br)c2nn(CCC(F)(F)F)c(=O)n12
InChIInChI=1S/C14H11BrF3N5O/c15-9-10(8-4-2-1-3-5-8)20-12(19)23-11(9)21-22(13(23)24)7-6-14(16,17)18/h1-5H,6-7H2,(H2,19,20)
InChIKeyWBOVRULAWJZKKY-UHFFFAOYSA-N
XLogP2.86
TPSA78.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.17
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-bromo-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-8-bromo-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863661) is 5-amino-8-bromo-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-8-bromo-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-8-bromo-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Nc1nc(-c2ccccc2)c(Br)c2nn(CCC(F)(F)F)c(=O)n12.
What is the InChIKey of 5-amino-8-bromo-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is WBOVRULAWJZKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3N5O/c15-9-10(8-4-2-1-3-5-8)20-12(19)23-11(9)21-22(13(23)24)7-6-14(16,17)18/h1-5H,6-7H2,(H2,19,20).
What are the key properties of 5-amino-8-bromo-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-8-bromo-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 402.17 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-bromo-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).