9-(4-chlorophenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C31H24ClN5O2S — CID 135936444

IUPAC9-(4-chlorophenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1C(c1ccc(Cl)cc1)n1nc(SCc3ccc(-c4ncc(-c5ccccc5)o4)cc3)nc1N2
InChIInChI=1S/C31H24ClN5O2S/c32-23-15-13-21(14-16-23)28-27-24(7-4-8-25(27)38)34-30-35-31(36-37(28)30)40-18-19-9-11-22(12-10-19)29-33-17-26(39-29)20-5-2-1-3-6-20/h1-3,5-6,9-17,28H,4,7-8,18H2,(H,34,35,36)
InChIKeyMVOONPDFPULJSW-UHFFFAOYSA-N
MW566.09 g/mol
LogP7.57
Rot. Bonds6

About 9-(4-chlorophenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

9-(4-chlorophenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135936444) has the molecular formula C31H24ClN5O2S and a molecular weight of 566.09 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(4-chlorophenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135936444
Molecular FormulaC31H24ClN5O2S
Molecular Weight566.09 g/mol
Exact Mass565.13
IUPAC Name9-(4-chlorophenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1C(c1ccc(Cl)cc1)n1nc(SCc3ccc(-c4ncc(-c5ccccc5)o4)cc3)nc1N2
InChIInChI=1S/C31H24ClN5O2S/c32-23-15-13-21(14-16-23)28-27-24(7-4-8-25(27)38)34-30-35-31(36-37(28)30)40-18-19-9-11-22(12-10-19)29-33-17-26(39-29)20-5-2-1-3-6-20/h1-3,5-6,9-17,28H,4,7-8,18H2,(H,34,35,36)
InChIKeyMVOONPDFPULJSW-UHFFFAOYSA-N
XLogP7.57
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.09
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 9-(4-chlorophenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(4-chlorophenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135936444) is 9-(4-chlorophenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(4-chlorophenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(4-chlorophenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1C(c1ccc(Cl)cc1)n1nc(SCc3ccc(-c4ncc(-c5ccccc5)o4)cc3)nc1N2.
What is the InChIKey of 9-(4-chlorophenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is MVOONPDFPULJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClN5O2S/c32-23-15-13-21(14-16-23)28-27-24(7-4-8-25(27)38)34-30-35-31(36-37(28)30)40-18-19-9-11-22(12-10-19)29-33-17-26(39-29)20-5-2-1-3-6-20/h1-3,5-6,9-17,28H,4,7-8,18H2,(H,34,35,36).
What are the key properties of 9-(4-chlorophenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(4-chlorophenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 566.09 g/mol, XLogP of 7.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135936444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).