3-(3-fluorophenyl)-6-[(1R)-1-phenylethyl]triazolo[4,5-d]pyrimidin-7-one

C18H14FN5O — CID 7475955

IUPAC3-(3-fluorophenyl)-6-[(1R)-1-phenylethyl]triazolo[4,5-d]pyrimidin-7-one
SMILESC[C@H](c1ccccc1)n1cnc2c(nnn2-c2cccc(F)c2)c1=O
InChIInChI=1S/C18H14FN5O/c1-12(13-6-3-2-4-7-13)23-11-20-17-16(18(23)25)21-22-24(17)15-9-5-8-14(19)10-15/h2-12H,1H3/t12-/m1/s1
InChIKeyBGWKMBQDQBPLNL-GFCCVEGCSA-N
MW335.34 g/mol
LogP2.73
Rot. Bonds3

About 3-(3-fluorophenyl)-6-[(1R)-1-phenylethyl]triazolo[4,5-d]pyrimidin-7-one

3-(3-fluorophenyl)-6-[(1R)-1-phenylethyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 7475955) has the molecular formula C18H14FN5O and a molecular weight of 335.34 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-6-[(1R)-1-phenylethyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-6-[(1R)-1-phenylethyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID7475955
Molecular FormulaC18H14FN5O
Molecular Weight335.34 g/mol
Exact Mass335.12
IUPAC Name3-(3-fluorophenyl)-6-[(1R)-1-phenylethyl]triazolo[4,5-d]pyrimidin-7-one
SMILESC[C@H](c1ccccc1)n1cnc2c(nnn2-c2cccc(F)c2)c1=O
InChIInChI=1S/C18H14FN5O/c1-12(13-6-3-2-4-7-13)23-11-20-17-16(18(23)25)21-22-24(17)15-9-5-8-14(19)10-15/h2-12H,1H3/t12-/m1/s1
InChIKeyBGWKMBQDQBPLNL-GFCCVEGCSA-N
XLogP2.73
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-6-[(1R)-1-phenylethyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(3-fluorophenyl)-6-[(1R)-1-phenylethyl]triazolo[4,5-d]pyrimidin-7-one (CID 7475955) is 3-(3-fluorophenyl)-6-[(1R)-1-phenylethyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(3-fluorophenyl)-6-[(1R)-1-phenylethyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(3-fluorophenyl)-6-[(1R)-1-phenylethyl]triazolo[4,5-d]pyrimidin-7-one is C[C@H](c1ccccc1)n1cnc2c(nnn2-c2cccc(F)c2)c1=O.
What is the InChIKey of 3-(3-fluorophenyl)-6-[(1R)-1-phenylethyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is BGWKMBQDQBPLNL-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H14FN5O/c1-12(13-6-3-2-4-7-13)23-11-20-17-16(18(23)25)21-22-24(17)15-9-5-8-14(19)10-15/h2-12H,1H3/t12-/m1/s1.
What are the key properties of 3-(3-fluorophenyl)-6-[(1R)-1-phenylethyl]triazolo[4,5-d]pyrimidin-7-one?
3-(3-fluorophenyl)-6-[(1R)-1-phenylethyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 335.34 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-6-[(1R)-1-phenylethyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 7475955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).