4-benzyl-1-[1-(2-chlorophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C24H19ClN4OS — CID 16516033

IUPAC4-benzyl-1-[1-(2-chlorophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCC(Sc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)c1ccccc1Cl
InChIInChI=1S/C24H19ClN4OS/c1-16(18-11-5-7-13-20(18)25)31-24-27-26-23-28(15-17-9-3-2-4-10-17)22(30)19-12-6-8-14-21(19)29(23)24/h2-14,16H,15H2,1H3
InChIKeyOOIXOGCROBXIMG-UHFFFAOYSA-N
MW446.96 g/mol
LogP5.60
Rot. Bonds5

About 4-benzyl-1-[1-(2-chlorophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-benzyl-1-[1-(2-chlorophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 16516033) has the molecular formula C24H19ClN4OS and a molecular weight of 446.96 g/mol. Its IUPAC name is 4-benzyl-1-[1-(2-chlorophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-benzyl-1-[1-(2-chlorophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID16516033
Molecular FormulaC24H19ClN4OS
Molecular Weight446.96 g/mol
Exact Mass446.10
IUPAC Name4-benzyl-1-[1-(2-chlorophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCC(Sc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)c1ccccc1Cl
InChIInChI=1S/C24H19ClN4OS/c1-16(18-11-5-7-13-20(18)25)31-24-27-26-23-28(15-17-9-3-2-4-10-17)22(30)19-12-6-8-14-21(19)29(23)24/h2-14,16H,15H2,1H3
InChIKeyOOIXOGCROBXIMG-UHFFFAOYSA-N
XLogP5.60
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.96
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-benzyl-1-[1-(2-chlorophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

1-[1-(2-chlorophenyl)ethylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4822891
4-benzyl-1-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17416827
1-[1-(2-chlorophenyl)ethylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17422518
4-benzyl-1-(1-oxo-1-phenylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4825097
4-benzyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42982467
2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 16515930
4-benzyl-1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16515934
1-(1-phenylethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16508337
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-benzyl-1-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 167824538
1-[(3-chlorophenyl)methylsulfanyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298530
N-carbamoyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
CID 4637205

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[1-(2-chlorophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-benzyl-1-[1-(2-chlorophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 16516033) is 4-benzyl-1-[1-(2-chlorophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-benzyl-1-[1-(2-chlorophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-benzyl-1-[1-(2-chlorophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CC(Sc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)c1ccccc1Cl.
What is the InChIKey of 4-benzyl-1-[1-(2-chlorophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is OOIXOGCROBXIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4OS/c1-16(18-11-5-7-13-20(18)25)31-24-27-26-23-28(15-17-9-3-2-4-10-17)22(30)19-12-6-8-14-21(19)29(23)24/h2-14,16H,15H2,1H3.
What are the key properties of 4-benzyl-1-[1-(2-chlorophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-benzyl-1-[1-(2-chlorophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 446.96 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[1-(2-chlorophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 16516033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).