(9R)-9-(3-phenoxyphenyl)-2-(pyridin-2-ylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C27H23N5O2S — CID 135913836

About (9R)-9-(3-phenoxyphenyl)-2-(pyridin-2-ylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(9R)-9-(3-phenoxyphenyl)-2-(pyridin-2-ylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135913836) has the molecular formula C27H23N5O2S and a molecular weight of 481.58 g/mol. Its IUPAC name is (9R)-9-(3-phenoxyphenyl)-2-(pyridin-2-ylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: (9R)-9-(3-phenoxyphenyl)-2-(pyridin-2-ylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135913836
• Molecular Formula: C27H23N5O2S
• Molecular Weight: 481.58 g/mol
• Exact Mass: 481.16
• IUPAC Name: (9R)-9-(3-phenoxyphenyl)-2-(pyridin-2-ylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: O=C1CCCC2=C1[C@@H](c1cccc(Oc3ccccc3)c1)n1nc(SCc3ccccn3)nc1N2
• InChI: InChI=1S/C27H23N5O2S/c33-23-14-7-13-22-24(23)25(18-8-6-12-21(16-18)34-20-10-2-1-3-11-20)32-26(29-22)30-27(31-32)35-17-19-9-4-5-15-28-19/h1-6,8-12,15-16,25H,7,13-14,17H2,(H,29,30,31)/t25-/m1/s1
• InChIKey: VRSHBRLVBJFVMJ-RUZDIDTESA-N
• XLogP: 5.78
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.58
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (9R)-9-(3-phenoxyphenyl)-2-(pyridin-2-ylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of (9R)-9-(3-phenoxyphenyl)-2-(pyridin-2-ylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135913836) is (9R)-9-(3-phenoxyphenyl)-2-(pyridin-2-ylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for (9R)-9-(3-phenoxyphenyl)-2-(pyridin-2-ylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for (9R)-9-(3-phenoxyphenyl)-2-(pyridin-2-ylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1[C@@H](c1cccc(Oc3ccccc3)c1)n1nc(SCc3ccccn3)nc1N2.

What is the InChIKey of (9R)-9-(3-phenoxyphenyl)-2-(pyridin-2-ylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is VRSHBRLVBJFVMJ-RUZDIDTESA-N. The full InChI is InChI=1S/C27H23N5O2S/c33-23-14-7-13-22-24(23)25(18-8-6-12-21(16-18)34-20-10-2-1-3-11-20)32-26(29-22)30-27(31-32)35-17-19-9-4-5-15-28-19/h1-6,8-12,15-16,25H,7,13-14,17H2,(H,29,30,31)/t25-/m1/s1.

What are the key properties of (9R)-9-(3-phenoxyphenyl)-2-(pyridin-2-ylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

(9R)-9-(3-phenoxyphenyl)-2-(pyridin-2-ylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 481.58 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-9-(3-phenoxyphenyl)-2-(pyridin-2-ylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135913836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).