2-benzylsulfanyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C22H18N4OS — CID 4891559

IUPAC2-benzylsulfanyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CC(c2ccccc2)Cc2nc3nc(SCc4ccccc4)nn3cc21
InChIInChI=1S/C22H18N4OS/c27-20-12-17(16-9-5-2-6-10-16)11-19-18(20)13-26-21(23-19)24-22(25-26)28-14-15-7-3-1-4-8-15/h1-10,13,17H,11-12,14H2
InChIKeyAVGQLRYLGXPBND-UHFFFAOYSA-N
MW386.48 g/mol
LogP4.33
Rot. Bonds4

About 2-benzylsulfanyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-benzylsulfanyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 4891559) has the molecular formula C22H18N4OS and a molecular weight of 386.48 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-benzylsulfanyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID4891559
Molecular FormulaC22H18N4OS
Molecular Weight386.48 g/mol
Exact Mass386.12
IUPAC Name2-benzylsulfanyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CC(c2ccccc2)Cc2nc3nc(SCc4ccccc4)nn3cc21
InChIInChI=1S/C22H18N4OS/c27-20-12-17(16-9-5-2-6-10-16)11-19-18(20)13-26-21(23-19)24-22(25-26)28-14-15-7-3-1-4-8-15/h1-10,13,17H,11-12,14H2
InChIKeyAVGQLRYLGXPBND-UHFFFAOYSA-N
XLogP4.33
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-benzylsulfanyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 4891559) is 2-benzylsulfanyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-benzylsulfanyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-benzylsulfanyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CC(c2ccccc2)Cc2nc3nc(SCc4ccccc4)nn3cc21.
What is the InChIKey of 2-benzylsulfanyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is AVGQLRYLGXPBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4OS/c27-20-12-17(16-9-5-2-6-10-16)11-19-18(20)13-26-21(23-19)24-22(25-26)28-14-15-7-3-1-4-8-15/h1-10,13,17H,11-12,14H2.
What are the key properties of 2-benzylsulfanyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-benzylsulfanyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 386.48 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 4891559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).