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

C22H14ClFN4O2 — CID 135810206

IUPAC1-(5-chloro-2-hydroxyphenyl)-4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1c2ccccc2n2c(-c3cc(Cl)ccc3O)nnc2n1Cc1ccc(F)cc1
InChIInChI=1S/C22H14ClFN4O2/c23-14-7-10-19(29)17(11-14)20-25-26-22-27(12-13-5-8-15(24)9-6-13)21(30)16-3-1-2-4-18(16)28(20)22/h1-11,29H,12H2
InChIKeyKJIFTDRCANROHB-UHFFFAOYSA-N
MW420.83 g/mol
LogP4.26
Rot. Bonds3

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

1-(5-chloro-2-hydroxyphenyl)-4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 135810206) has the molecular formula C22H14ClFN4O2 and a molecular weight of 420.83 g/mol. Its IUPAC name is 1-(5-chloro-2-hydroxyphenyl)-4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-(5-chloro-2-hydroxyphenyl)-4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID135810206
Molecular FormulaC22H14ClFN4O2
Molecular Weight420.83 g/mol
Exact Mass420.08
IUPAC Name1-(5-chloro-2-hydroxyphenyl)-4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1c2ccccc2n2c(-c3cc(Cl)ccc3O)nnc2n1Cc1ccc(F)cc1
InChIInChI=1S/C22H14ClFN4O2/c23-14-7-10-19(29)17(11-14)20-25-26-22-27(12-13-5-8-15(24)9-6-13)21(30)16-3-1-2-4-18(16)28(20)22/h1-11,29H,12H2
InChIKeyKJIFTDRCANROHB-UHFFFAOYSA-N
XLogP4.26
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.83
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-(3-chlorophenyl)-4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22516375
4-benzyl-1-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7125865
3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(4-fluorophenyl)propanamide
CID 20880962
1-(1H-indol-3-yl)-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 135987820
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 16807289
4-benzyl-1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22516321
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
4-[(4-fluorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298524
1-[(3-chlorophenyl)methylsulfanyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298530
4-benzyl-1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16515934
4-benzyl-1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22423859
N-cycloheptyl-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 6622915

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-hydroxyphenyl)-4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-(5-chloro-2-hydroxyphenyl)-4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 135810206) is 1-(5-chloro-2-hydroxyphenyl)-4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-(5-chloro-2-hydroxyphenyl)-4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-(5-chloro-2-hydroxyphenyl)-4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is O=c1c2ccccc2n2c(-c3cc(Cl)ccc3O)nnc2n1Cc1ccc(F)cc1.
What is the InChIKey of 1-(5-chloro-2-hydroxyphenyl)-4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is KJIFTDRCANROHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN4O2/c23-14-7-10-19(29)17(11-14)20-25-26-22-27(12-13-5-8-15(24)9-6-13)21(30)16-3-1-2-4-18(16)28(20)22/h1-11,29H,12H2.
What are the key properties of 1-(5-chloro-2-hydroxyphenyl)-4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-(5-chloro-2-hydroxyphenyl)-4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 420.83 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-hydroxyphenyl)-4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 135810206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).