(9R)-9-(2-methylphenyl)-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

C32H27N5O2S — CID 136720060

About (9R)-9-(2-methylphenyl)-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

(9R)-9-(2-methylphenyl)-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 136720060) has the molecular formula C32H27N5O2S and a molecular weight of 545.67 g/mol. Its IUPAC name is (9R)-9-(2-methylphenyl)-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 Name: (9R)-9-(2-methylphenyl)-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: 136720060
• Molecular Formula: C32H27N5O2S
• Molecular Weight: 545.67 g/mol
• Exact Mass: 545.19
• IUPAC Name: (9R)-9-(2-methylphenyl)-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
• SMILES: Cc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2nc(SCc3ccc(-c4ncc(-c5ccccc5)o4)cc3)nn21
• InChI: InChI=1S/C32H27N5O2S/c1-20-8-5-6-11-24(20)29-28-25(12-7-13-26(28)38)34-31-35-32(36-37(29)31)40-19-21-14-16-23(17-15-21)30-33-18-27(39-30)22-9-3-2-4-10-22/h2-6,8-11,14-18,29H,7,12-13,19H2,1H3,(H,34,35,36)/t29-/m1/s1
• InChIKey: ROMHZTGRXRIBTA-GDLZYMKVSA-N
• XLogP: 7.22
• TPSA: 85.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.67
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (9R)-9-(2-methylphenyl)-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 (9R)-9-(2-methylphenyl)-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 136720060) is (9R)-9-(2-methylphenyl)-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 (9R)-9-(2-methylphenyl)-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 (9R)-9-(2-methylphenyl)-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 Cc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2nc(SCc3ccc(-c4ncc(-c5ccccc5)o4)cc3)nn21.

What is the InChIKey of (9R)-9-(2-methylphenyl)-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 ROMHZTGRXRIBTA-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H27N5O2S/c1-20-8-5-6-11-24(20)29-28-25(12-7-13-26(28)38)34-31-35-32(36-37(29)31)40-19-21-14-16-23(17-15-21)30-33-18-27(39-30)22-9-3-2-4-10-22/h2-6,8-11,14-18,29H,7,12-13,19H2,1H3,(H,34,35,36)/t29-/m1/s1.

What are the key properties of (9R)-9-(2-methylphenyl)-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?

(9R)-9-(2-methylphenyl)-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 545.67 g/mol, XLogP of 7.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-9-(2-methylphenyl)-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 136720060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).