2-[2-(4-fluorophenyl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione

C25H19FN4O3 — CID 53058723

IUPAC2-[2-(4-fluorophenyl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
SMILESCc1ccc(Cn2c(=O)c3ccccc3n3c(=O)n(CC(=O)c4ccc(F)cc4)nc23)cc1
InChIInChI=1S/C25H19FN4O3/c1-16-6-8-17(9-7-16)14-28-23(32)20-4-2-3-5-21(20)30-24(28)27-29(25(30)33)15-22(31)18-10-12-19(26)13-11-18/h2-13H,14-15H2,1H3
InChIKeyKFGZRDAVVBEFLP-UHFFFAOYSA-N
MW442.45 g/mol
LogP3.19
Rot. Bonds5

About 2-[2-(4-fluorophenyl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione

2-[2-(4-fluorophenyl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione (PubChem CID 53058723) has the molecular formula C25H19FN4O3 and a molecular weight of 442.45 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
PubChem CID53058723
Molecular FormulaC25H19FN4O3
Molecular Weight442.45 g/mol
Exact Mass442.14
IUPAC Name2-[2-(4-fluorophenyl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
SMILESCc1ccc(Cn2c(=O)c3ccccc3n3c(=O)n(CC(=O)c4ccc(F)cc4)nc23)cc1
InChIInChI=1S/C25H19FN4O3/c1-16-6-8-17(9-7-16)14-28-23(32)20-4-2-3-5-21(20)30-24(28)27-29(25(30)33)15-22(31)18-10-12-19(26)13-11-18/h2-13H,14-15H2,1H3
InChIKeyKFGZRDAVVBEFLP-UHFFFAOYSA-N
XLogP3.19
TPSA78.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-ethylphenyl)-2-[4-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide
CID 50769046
8-[(4-ethylphenyl)methyl]-11-phenacyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074628
2-(4-benzyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(4-methoxyphenyl)acetamide
CID 50768947
2-(4-benzyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-cyclohexylacetamide
CID 50768877
N-tert-butyl-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 46861008
2-[(2-methylphenyl)methyl]-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775228
N-(2,4-difluorophenyl)-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 4855884
N-methyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 3638985
2-[(4-chlorophenyl)methyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
CID 53058615
11-[2-(4-methylphenyl)-2-oxoethyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074704
1-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4041603
4-[2-(4-fluorophenyl)-2-oxoethyl]imidazo[1,5-a]quinazolin-5-one
CID 145361713

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione?
The IUPAC name of 2-[2-(4-fluorophenyl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione (CID 53058723) is 2-[2-(4-fluorophenyl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione?
The canonical SMILES for 2-[2-(4-fluorophenyl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione is Cc1ccc(Cn2c(=O)c3ccccc3n3c(=O)n(CC(=O)c4ccc(F)cc4)nc23)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione?
The InChIKey is KFGZRDAVVBEFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O3/c1-16-6-8-17(9-7-16)14-28-23(32)20-4-2-3-5-21(20)30-24(28)27-29(25(30)33)15-22(31)18-10-12-19(26)13-11-18/h2-13H,14-15H2,1H3.
What are the key properties of 2-[2-(4-fluorophenyl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione?
2-[2-(4-fluorophenyl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione has a molecular weight of 442.45 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione is sourced from PubChem (CID 53058723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).