2-benzylsulfanyl-8-(3-chlorophenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one

C22H17ClN4OS — CID 66507806

IUPAC2-benzylsulfanyl-8-(3-chlorophenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
SMILESO=C1CC(c2cccc(Cl)c2)Cc2c1cnc1nc(SCc3ccccc3)nn21
InChIInChI=1S/C22H17ClN4OS/c23-17-8-4-7-15(9-17)16-10-19-18(20(28)11-16)12-24-21-25-22(26-27(19)21)29-13-14-5-2-1-3-6-14/h1-9,12,16H,10-11,13H2
InChIKeyWVAOFERTXMLGSL-UHFFFAOYSA-N
MW420.93 g/mol
LogP4.98
Rot. Bonds4

About 2-benzylsulfanyl-8-(3-chlorophenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one

2-benzylsulfanyl-8-(3-chlorophenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one (PubChem CID 66507806) has the molecular formula C22H17ClN4OS and a molecular weight of 420.93 g/mol. Its IUPAC name is 2-benzylsulfanyl-8-(3-chlorophenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one.

Molecular Properties

Compound Name2-benzylsulfanyl-8-(3-chlorophenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
PubChem CID66507806
Molecular FormulaC22H17ClN4OS
Molecular Weight420.93 g/mol
Exact Mass420.08
IUPAC Name2-benzylsulfanyl-8-(3-chlorophenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
SMILESO=C1CC(c2cccc(Cl)c2)Cc2c1cnc1nc(SCc3ccccc3)nn21
InChIInChI=1S/C22H17ClN4OS/c23-17-8-4-7-15(9-17)16-10-19-18(20(28)11-16)12-24-21-25-22(26-27(19)21)29-13-14-5-2-1-3-6-14/h1-9,12,16H,10-11,13H2
InChIKeyWVAOFERTXMLGSL-UHFFFAOYSA-N
XLogP4.98
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.93
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-benzylsulfanyl-8-(3-chlorophenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one with MolForge

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
CID 66505925
(6R)-6-(3-chlorophenyl)-2-[(3-chlorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29156996
2-ethylsulfanyl-8-(4-methylphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
CID 66505891
(6R)-2-benzylsulfanyl-6-(4-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29100722
8-(4-methoxyphenyl)-2-propylsulfanyl-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
CID 66505895
8-phenyl-2-thiophen-2-yl-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
CID 66505888
2-benzylsulfanyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4891559
3-acetyl-8-(3-chlorophenyl)-2-methyl-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
CID 66508082
2-cyclohexyl-8-phenyl-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
CID 66506060
2-[(3-chlorophenyl)methylsulfanyl]-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 17228136
(6R)-2-[(3-chlorophenyl)methylsulfanyl]-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29100686
6-(3-chlorophenyl)-2-ethylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 17035403

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-8-(3-chlorophenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one?
The IUPAC name of 2-benzylsulfanyl-8-(3-chlorophenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one (CID 66507806) is 2-benzylsulfanyl-8-(3-chlorophenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one.
What is the SMILES notation for 2-benzylsulfanyl-8-(3-chlorophenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one?
The canonical SMILES for 2-benzylsulfanyl-8-(3-chlorophenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one is O=C1CC(c2cccc(Cl)c2)Cc2c1cnc1nc(SCc3ccccc3)nn21.
What is the InChIKey of 2-benzylsulfanyl-8-(3-chlorophenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one?
The InChIKey is WVAOFERTXMLGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4OS/c23-17-8-4-7-15(9-17)16-10-19-18(20(28)11-16)12-24-21-25-22(26-27(19)21)29-13-14-5-2-1-3-6-14/h1-9,12,16H,10-11,13H2.
What are the key properties of 2-benzylsulfanyl-8-(3-chlorophenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one?
2-benzylsulfanyl-8-(3-chlorophenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one has a molecular weight of 420.93 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-8-(3-chlorophenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one is sourced from PubChem (CID 66507806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).