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

C24H19ClN4OS — CID 46298541

IUPAC1-[(2-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1c2ccccc2n2c(SCc3ccccc3Cl)nnc2n1CCc1ccccc1
InChIInChI=1S/C24H19ClN4OS/c25-20-12-6-4-10-18(20)16-31-24-27-26-23-28(15-14-17-8-2-1-3-9-17)22(30)19-11-5-7-13-21(19)29(23)24/h1-13H,14-16H2
InChIKeyBUYNTNMNIXUOHN-UHFFFAOYSA-N
MW446.96 g/mol
LogP5.23
Rot. Bonds6

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

1-[(2-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 46298541) has the molecular formula C24H19ClN4OS and a molecular weight of 446.96 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID46298541
Molecular FormulaC24H19ClN4OS
Molecular Weight446.96 g/mol
Exact Mass446.10
IUPAC Name1-[(2-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1c2ccccc2n2c(SCc3ccccc3Cl)nnc2n1CCc1ccccc1
InChIInChI=1S/C24H19ClN4OS/c25-20-12-6-4-10-18(20)16-31-24-27-26-23-28(15-14-17-8-2-1-3-9-17)22(30)19-11-5-7-13-21(19)29(23)24/h1-13H,14-16H2
InChIKeyBUYNTNMNIXUOHN-UHFFFAOYSA-N
XLogP5.23
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.96
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[(2-methylphenyl)methylsulfanyl]-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298540
4-butyl-1-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7685048
4-benzyl-1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16515934
1-[(3-fluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 50773876
1-methylsulfanyl-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 162661923
1-[(3,4-dichlorophenyl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4804881
N-[(2-chlorophenyl)methyl]-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 20880855
1-benzylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24573522
1-[(2,6-dichlorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 39527532
1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16508348
1-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2700813
7-chloro-1-[(2-chlorophenyl)methylsulfanyl]-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 50773912

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[(2-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 46298541) is 1-[(2-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[(2-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[(2-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is O=c1c2ccccc2n2c(SCc3ccccc3Cl)nnc2n1CCc1ccccc1.
What is the InChIKey of 1-[(2-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is BUYNTNMNIXUOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4OS/c25-20-12-6-4-10-18(20)16-31-24-27-26-23-28(15-14-17-8-2-1-3-9-17)22(30)19-11-5-7-13-21(19)29(23)24/h1-13H,14-16H2.
What are the key properties of 1-[(2-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[(2-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 446.96 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 46298541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).