3-(4-fluorophenyl)-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one

C19H14FN5O — CID 20869579

IUPAC3-(4-fluorophenyl)-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(-c3ccc(F)cc3)c2ncn1C/C=C/c1ccccc1
InChIInChI=1S/C19H14FN5O/c20-15-8-10-16(11-9-15)25-18-17(22-23-25)19(26)24(13-21-18)12-4-7-14-5-2-1-3-6-14/h1-11,13H,12H2/b7-4+
InChIKeyVOGHTQAUEDKSCP-QPJJXVBHSA-N
MW347.35 g/mol
LogP2.83
Rot. Bonds4

About 3-(4-fluorophenyl)-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one

3-(4-fluorophenyl)-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 20869579) has the molecular formula C19H14FN5O and a molecular weight of 347.35 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID20869579
Molecular FormulaC19H14FN5O
Molecular Weight347.35 g/mol
Exact Mass347.12
IUPAC Name3-(4-fluorophenyl)-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(-c3ccc(F)cc3)c2ncn1C/C=C/c1ccccc1
InChIInChI=1S/C19H14FN5O/c20-15-8-10-16(11-9-15)25-18-17(22-23-25)19(26)24(13-21-18)12-4-7-14-5-2-1-3-6-14/h1-11,13H,12H2/b7-4+
InChIKeyVOGHTQAUEDKSCP-QPJJXVBHSA-N
XLogP2.83
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(4-fluorophenyl)-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one (CID 20869579) is 3-(4-fluorophenyl)-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(4-fluorophenyl)-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(4-fluorophenyl)-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one is O=c1c2nnn(-c3ccc(F)cc3)c2ncn1C/C=C/c1ccccc1.
What is the InChIKey of 3-(4-fluorophenyl)-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is VOGHTQAUEDKSCP-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H14FN5O/c20-15-8-10-16(11-9-15)25-18-17(22-23-25)19(26)24(13-21-18)12-4-7-14-5-2-1-3-6-14/h1-11,13H,12H2/b7-4+.
What are the key properties of 3-(4-fluorophenyl)-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one?
3-(4-fluorophenyl)-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 347.35 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 20869579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).