3-[(4-fluorophenyl)methyl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C19H15FN4O — CID 118726299

IUPAC3-[(4-fluorophenyl)methyl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2nc(-c3ccccc3)n(Cc3ccc(F)cc3)c2n1
InChIInChI=1S/C19H15FN4O/c1-13-11-17(25)24-19(21-13)23(12-14-7-9-16(20)10-8-14)18(22-24)15-5-3-2-4-6-15/h2-11H,12H2,1H3
InChIKeyPHSQGFYEFGWBBB-UHFFFAOYSA-N
MW334.35 g/mol
LogP3.05
Rot. Bonds3

About 3-[(4-fluorophenyl)methyl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

3-[(4-fluorophenyl)methyl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 118726299) has the molecular formula C19H15FN4O and a molecular weight of 334.35 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID118726299
Molecular FormulaC19H15FN4O
Molecular Weight334.35 g/mol
Exact Mass334.12
IUPAC Name3-[(4-fluorophenyl)methyl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2nc(-c3ccccc3)n(Cc3ccc(F)cc3)c2n1
InChIInChI=1S/C19H15FN4O/c1-13-11-17(25)24-19(21-13)23(12-14-7-9-16(20)10-8-14)18(22-24)15-5-3-2-4-6-15/h2-11H,12H2,1H3
InChIKeyPHSQGFYEFGWBBB-UHFFFAOYSA-N
XLogP3.05
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 118726299) is 3-[(4-fluorophenyl)methyl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2nc(-c3ccccc3)n(Cc3ccc(F)cc3)c2n1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is PHSQGFYEFGWBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O/c1-13-11-17(25)24-19(21-13)23(12-14-7-9-16(20)10-8-14)18(22-24)15-5-3-2-4-6-15/h2-11H,12H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
3-[(4-fluorophenyl)methyl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 334.35 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 118726299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).