3-benzyl-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one

C18H14FN5O — CID 2813775

IUPAC3-benzyl-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(Cc3ccccc3)c2ncn1Cc1ccc(F)cc1
InChIInChI=1S/C18H14FN5O/c19-15-8-6-14(7-9-15)10-23-12-20-17-16(18(23)25)21-22-24(17)11-13-4-2-1-3-5-13/h1-9,12H,10-11H2
InChIKeyIVTRJMAYZXJVSH-UHFFFAOYSA-N
MW335.34 g/mol
LogP2.22
Rot. Bonds4

About 3-benzyl-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one

3-benzyl-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 2813775) has the molecular formula C18H14FN5O and a molecular weight of 335.34 g/mol. Its IUPAC name is 3-benzyl-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-benzyl-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID2813775
Molecular FormulaC18H14FN5O
Molecular Weight335.34 g/mol
Exact Mass335.12
IUPAC Name3-benzyl-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(Cc3ccccc3)c2ncn1Cc1ccc(F)cc1
InChIInChI=1S/C18H14FN5O/c19-15-8-6-14(7-9-15)10-23-12-20-17-16(18(23)25)21-22-24(17)11-13-4-2-1-3-5-13/h1-9,12H,10-11H2
InChIKeyIVTRJMAYZXJVSH-UHFFFAOYSA-N
XLogP2.22
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-benzyl-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-benzyl-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one (CID 2813775) is 3-benzyl-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-benzyl-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-benzyl-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one is O=c1c2nnn(Cc3ccccc3)c2ncn1Cc1ccc(F)cc1.
What is the InChIKey of 3-benzyl-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is IVTRJMAYZXJVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O/c19-15-8-6-14(7-9-15)10-23-12-20-17-16(18(23)25)21-22-24(17)11-13-4-2-1-3-5-13/h1-9,12H,10-11H2.
What are the key properties of 3-benzyl-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
3-benzyl-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 335.34 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 2813775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).