(9R)-9-(2-chlorophenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C26H27ClN4OS — CID 136806997

About (9R)-9-(2-chlorophenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(9R)-9-(2-chlorophenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136806997) has the molecular formula C26H27ClN4OS and a molecular weight of 479.05 g/mol. Its IUPAC name is (9R)-9-(2-chlorophenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: (9R)-9-(2-chlorophenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 136806997
• Molecular Formula: C26H27ClN4OS
• Molecular Weight: 479.05 g/mol
• Exact Mass: 478.16
• IUPAC Name: (9R)-9-(2-chlorophenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: Cc1ccc(CSc2nc3n(n2)[C@@H](c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N3)c(C)c1
• InChI: InChI=1S/C26H27ClN4OS/c1-15-9-10-17(16(2)11-15)14-33-25-29-24-28-20-12-26(3,4)13-21(32)22(20)23(31(24)30-25)18-7-5-6-8-19(18)27/h5-11,23H,12-14H2,1-4H3,(H,28,29,30)/t23-/m0/s1
• InChIKey: XPIBVOHMMYIYSQ-QHCPKHFHSA-N
• XLogP: 6.50
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.05
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (9R)-9-(2-chlorophenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of (9R)-9-(2-chlorophenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 136806997) is (9R)-9-(2-chlorophenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for (9R)-9-(2-chlorophenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for (9R)-9-(2-chlorophenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1ccc(CSc2nc3n(n2)[C@@H](c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N3)c(C)c1.

What is the InChIKey of (9R)-9-(2-chlorophenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is XPIBVOHMMYIYSQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27ClN4OS/c1-15-9-10-17(16(2)11-15)14-33-25-29-24-28-20-12-26(3,4)13-21(32)22(20)23(31(24)30-25)18-7-5-6-8-19(18)27/h5-11,23H,12-14H2,1-4H3,(H,28,29,30)/t23-/m0/s1.

What are the key properties of (9R)-9-(2-chlorophenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

(9R)-9-(2-chlorophenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 479.05 g/mol, XLogP of 6.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-9-(2-chlorophenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136806997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).