2-[(3-chlorophenyl)methylsulfanyl]-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C20H15ClN4OS2 — CID 17197900

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CC(c2cccs2)Cc2nc3nc(SCc4cccc(Cl)c4)nn3cc21
InChIInChI=1S/C20H15ClN4OS2/c21-14-4-1-3-12(7-14)11-28-20-23-19-22-16-8-13(18-5-2-6-27-18)9-17(26)15(16)10-25(19)24-20/h1-7,10,13H,8-9,11H2
InChIKeyQDMMUPORYZGJSW-UHFFFAOYSA-N
MW426.95 g/mol
LogP5.04
Rot. Bonds4

About 2-[(3-chlorophenyl)methylsulfanyl]-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-[(3-chlorophenyl)methylsulfanyl]-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 17197900) has the molecular formula C20H15ClN4OS2 and a molecular weight of 426.95 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID17197900
Molecular FormulaC20H15ClN4OS2
Molecular Weight426.95 g/mol
Exact Mass426.04
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CC(c2cccs2)Cc2nc3nc(SCc4cccc(Cl)c4)nn3cc21
InChIInChI=1S/C20H15ClN4OS2/c21-14-4-1-3-12(7-14)11-28-20-23-19-22-16-8-13(18-5-2-6-27-18)9-17(26)15(16)10-25(19)24-20/h1-7,10,13H,8-9,11H2
InChIKeyQDMMUPORYZGJSW-UHFFFAOYSA-N
XLogP5.04
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.95
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 17197900) is 2-[(3-chlorophenyl)methylsulfanyl]-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CC(c2cccs2)Cc2nc3nc(SCc4cccc(Cl)c4)nn3cc21.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is QDMMUPORYZGJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4OS2/c21-14-4-1-3-12(7-14)11-28-20-23-19-22-16-8-13(18-5-2-6-27-18)9-17(26)15(16)10-25(19)24-20/h1-7,10,13H,8-9,11H2.
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-[(3-chlorophenyl)methylsulfanyl]-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 426.95 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 17197900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).