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

C21H20FN5O — CID 47019479

IUPAC1-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(CN3CCCC3c3ccc(F)cc3)nnc12
InChIInChI=1S/C21H20FN5O/c1-25-20(28)16-5-2-3-6-18(16)27-19(23-24-21(25)27)13-26-12-4-7-17(26)14-8-10-15(22)11-9-14/h2-3,5-6,8-11,17H,4,7,12-13H2,1H3
InChIKeyDBUFSXVVDWIJJN-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.06
Rot. Bonds3

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

1-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 47019479) has the molecular formula C21H20FN5O and a molecular weight of 377.42 g/mol. Its IUPAC name is 1-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID47019479
Molecular FormulaC21H20FN5O
Molecular Weight377.42 g/mol
Exact Mass377.17
IUPAC Name1-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(CN3CCCC3c3ccc(F)cc3)nnc12
InChIInChI=1S/C21H20FN5O/c1-25-20(28)16-5-2-3-6-18(16)27-19(23-24-21(25)27)13-26-12-4-7-17(26)14-8-10-15(22)11-9-14/h2-3,5-6,8-11,17H,4,7,12-13H2,1H3
InChIKeyDBUFSXVVDWIJJN-UHFFFAOYSA-N
XLogP3.06
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

1-(chloromethyl)-4-methyl-4H,5H-(1,2,4)triazolo(4,3-a)quinazolin-5-one
CID 2560531
4-[3-(4-Benzhydrylpiperazin-1-yl)propyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 9826988
3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 16807350
1-(chloromethyl)-4-pentyl-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2090922
8-Methyl-3-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2119825
1-(chloromethyl)-4-(3-methylbutyl)[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one
CID 2125318
1-[[Benzyl(methyl)amino]methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2568195
4-(3-Methylbutyl)-1-(morpholin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2608346
4-benzyl-1-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one
CID 7125864
4-(2-Methylpropyl)-1-[3-oxo-3-(4-phenylpiperazin-1-YL)propyl]-4H,5H-[1,2,4]triazolo[4,3-A]quinazolin-5-one
CID 16010761
N-(3,4-Difluorophenyl)-3-[4-(2-methylpropyl)-5-oxo-4H,5H-[1,2,4]triazolo[4,3-A]quinazolin-1-YL]propanamide
CID 16010783
1-{3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl}-4-(2-methylpropyl)-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16010785

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 47019479) is 1-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cn1c(=O)c2ccccc2n2c(CN3CCCC3c3ccc(F)cc3)nnc12.
What is the InChIKey of 1-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is DBUFSXVVDWIJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O/c1-25-20(28)16-5-2-3-6-18(16)27-19(23-24-21(25)27)13-26-12-4-7-17(26)14-8-10-15(22)11-9-14/h2-3,5-6,8-11,17H,4,7,12-13H2,1H3.
What are the key properties of 1-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 377.42 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 47019479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).