4-[(4-fluorophenyl)methyl]-1-(5-methylfuran-2-yl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C21H15FN4O2 — CID 22516377

IUPAC4-[(4-fluorophenyl)methyl]-1-(5-methylfuran-2-yl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc(-c2nnc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n23)o1
InChIInChI=1S/C21H15FN4O2/c1-13-6-11-18(28-13)19-23-24-21-25(12-14-7-9-15(22)10-8-14)20(27)16-4-2-3-5-17(16)26(19)21/h2-11H,12H2,1H3
InChIKeyVUUOTRBHBARXOB-UHFFFAOYSA-N
MW374.38 g/mol
LogP3.80
Rot. Bonds3

About 4-[(4-fluorophenyl)methyl]-1-(5-methylfuran-2-yl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-[(4-fluorophenyl)methyl]-1-(5-methylfuran-2-yl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 22516377) has the molecular formula C21H15FN4O2 and a molecular weight of 374.38 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-1-(5-methylfuran-2-yl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-1-(5-methylfuran-2-yl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID22516377
Molecular FormulaC21H15FN4O2
Molecular Weight374.38 g/mol
Exact Mass374.12
IUPAC Name4-[(4-fluorophenyl)methyl]-1-(5-methylfuran-2-yl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc(-c2nnc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n23)o1
InChIInChI=1S/C21H15FN4O2/c1-13-6-11-18(28-13)19-23-24-21-25(12-14-7-9-15(22)10-8-14)20(27)16-4-2-3-5-17(16)26(19)21/h2-11H,12H2,1H3
InChIKeyVUUOTRBHBARXOB-UHFFFAOYSA-N
XLogP3.80
TPSA65.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-1-(5-methylfuran-2-yl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-1-(5-methylfuran-2-yl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 22516377) is 4-[(4-fluorophenyl)methyl]-1-(5-methylfuran-2-yl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-1-(5-methylfuran-2-yl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-1-(5-methylfuran-2-yl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1ccc(-c2nnc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n23)o1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-1-(5-methylfuran-2-yl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is VUUOTRBHBARXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O2/c1-13-6-11-18(28-13)19-23-24-21-25(12-14-7-9-15(22)10-8-14)20(27)16-4-2-3-5-17(16)26(19)21/h2-11H,12H2,1H3.
What are the key properties of 4-[(4-fluorophenyl)methyl]-1-(5-methylfuran-2-yl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-[(4-fluorophenyl)methyl]-1-(5-methylfuran-2-yl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 374.38 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-1-(5-methylfuran-2-yl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 22516377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).