8-chloro-1-[(3-fluorophenyl)methylsulfanyl]-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C22H22ClFN4O2S — CID 50773894

IUPAC8-chloro-1-[(3-fluorophenyl)methylsulfanyl]-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCC(C)OCCCn1c(=O)c2ccc(Cl)cc2n2c(SCc3cccc(F)c3)nnc12
InChIInChI=1S/C22H22ClFN4O2S/c1-14(2)30-10-4-9-27-20(29)18-8-7-16(23)12-19(18)28-21(27)25-26-22(28)31-13-15-5-3-6-17(24)11-15/h3,5-8,11-12,14H,4,9-10,13H2,1-2H3
InChIKeyYIQPQULVJHYERD-UHFFFAOYSA-N
MW460.96 g/mol
LogP4.94
Rot. Bonds8

About 8-chloro-1-[(3-fluorophenyl)methylsulfanyl]-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

8-chloro-1-[(3-fluorophenyl)methylsulfanyl]-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 50773894) has the molecular formula C22H22ClFN4O2S and a molecular weight of 460.96 g/mol. Its IUPAC name is 8-chloro-1-[(3-fluorophenyl)methylsulfanyl]-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name8-chloro-1-[(3-fluorophenyl)methylsulfanyl]-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID50773894
Molecular FormulaC22H22ClFN4O2S
Molecular Weight460.96 g/mol
Exact Mass460.11
IUPAC Name8-chloro-1-[(3-fluorophenyl)methylsulfanyl]-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCC(C)OCCCn1c(=O)c2ccc(Cl)cc2n2c(SCc3cccc(F)c3)nnc12
InChIInChI=1S/C22H22ClFN4O2S/c1-14(2)30-10-4-9-27-20(29)18-8-7-16(23)12-19(18)28-21(27)25-26-22(28)31-13-15-5-3-6-17(24)11-15/h3,5-8,11-12,14H,4,9-10,13H2,1-2H3
InChIKeyYIQPQULVJHYERD-UHFFFAOYSA-N
XLogP4.94
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-chloro-1-[(2-chlorophenyl)methylsulfanyl]-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 50773912
8-chloro-1-[(3-methoxyphenyl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298582
1-[(3-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298498
1-[(3-fluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 50773876
3-[1-[(3-fluorophenyl)methylsulfanyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
CID 50837079
1-benzylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24573522
4-(3-methoxypropyl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60540918
1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42243499
7-chloro-1-[(4-chlorophenyl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298587
4-butyl-1-(2-propan-2-yloxyethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 84603707
1-[(3-chlorophenyl)methylsulfanyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298530
1-[1-(2,5-difluorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60540888

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[(3-fluorophenyl)methylsulfanyl]-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 8-chloro-1-[(3-fluorophenyl)methylsulfanyl]-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 50773894) is 8-chloro-1-[(3-fluorophenyl)methylsulfanyl]-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 8-chloro-1-[(3-fluorophenyl)methylsulfanyl]-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 8-chloro-1-[(3-fluorophenyl)methylsulfanyl]-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CC(C)OCCCn1c(=O)c2ccc(Cl)cc2n2c(SCc3cccc(F)c3)nnc12.
What is the InChIKey of 8-chloro-1-[(3-fluorophenyl)methylsulfanyl]-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is YIQPQULVJHYERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O2S/c1-14(2)30-10-4-9-27-20(29)18-8-7-16(23)12-19(18)28-21(27)25-26-22(28)31-13-15-5-3-6-17(24)11-15/h3,5-8,11-12,14H,4,9-10,13H2,1-2H3.
What are the key properties of 8-chloro-1-[(3-fluorophenyl)methylsulfanyl]-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
8-chloro-1-[(3-fluorophenyl)methylsulfanyl]-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 460.96 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[(3-fluorophenyl)methylsulfanyl]-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 50773894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).