7-fluoro-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C17H13FN4O — CID 162674902

IUPAC7-fluoro-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1c2cc(F)ccc2n2cnnc2n1CCc1ccccc1
InChIInChI=1S/C17H13FN4O/c18-13-6-7-15-14(10-13)16(23)21(17-20-19-11-22(15)17)9-8-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2
InChIKeyPSUTUXIHUNZQGZ-UHFFFAOYSA-N
MW308.32 g/mol
LogP2.43
Rot. Bonds3

About 7-fluoro-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

7-fluoro-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 162674902) has the molecular formula C17H13FN4O and a molecular weight of 308.32 g/mol. Its IUPAC name is 7-fluoro-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name7-fluoro-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID162674902
Molecular FormulaC17H13FN4O
Molecular Weight308.32 g/mol
Exact Mass308.11
IUPAC Name7-fluoro-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1c2cc(F)ccc2n2cnnc2n1CCc1ccccc1
InChIInChI=1S/C17H13FN4O/c18-13-6-7-15-14(10-13)16(23)21(17-20-19-11-22(15)17)9-8-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2
InChIKeyPSUTUXIHUNZQGZ-UHFFFAOYSA-N
XLogP2.43
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 7-fluoro-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 162674902) is 7-fluoro-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 7-fluoro-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 7-fluoro-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is O=c1c2cc(F)ccc2n2cnnc2n1CCc1ccccc1.
What is the InChIKey of 7-fluoro-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is PSUTUXIHUNZQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O/c18-13-6-7-15-14(10-13)16(23)21(17-20-19-11-22(15)17)9-8-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2.
What are the key properties of 7-fluoro-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
7-fluoro-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 308.32 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 162674902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).