(6R)-2-(3-methylbutylsulfanyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C23H28N4OS — CID 29156663

About (6R)-2-(3-methylbutylsulfanyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(6R)-2-(3-methylbutylsulfanyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 29156663) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is (6R)-2-(3-methylbutylsulfanyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: (6R)-2-(3-methylbutylsulfanyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 29156663
• Molecular Formula: C23H28N4OS
• Molecular Weight: 408.57 g/mol
• Exact Mass: 408.20
• IUPAC Name: (6R)-2-(3-methylbutylsulfanyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CC(C)CCSc1nc2nc3c(cn2n1)C(=O)C[C@H](c1ccc(C(C)C)cc1)C3
• InChI: InChI=1S/C23H28N4OS/c1-14(2)9-10-29-23-25-22-24-20-11-18(12-21(28)19(20)13-27(22)26-23)17-7-5-16(6-8-17)15(3)4/h5-8,13-15,18H,9-12H2,1-4H3/t18-/m1/s1
• InChIKey: IQELXUHZHZUNIE-GOSISDBHSA-N
• XLogP: 5.30
• TPSA: 60.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.57
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6R)-2-(3-methylbutylsulfanyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of (6R)-2-(3-methylbutylsulfanyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 29156663) is (6R)-2-(3-methylbutylsulfanyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for (6R)-2-(3-methylbutylsulfanyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for (6R)-2-(3-methylbutylsulfanyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CC(C)CCSc1nc2nc3c(cn2n1)C(=O)C[C@H](c1ccc(C(C)C)cc1)C3.

What is the InChIKey of (6R)-2-(3-methylbutylsulfanyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is IQELXUHZHZUNIE-GOSISDBHSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-14(2)9-10-29-23-25-22-24-20-11-18(12-21(28)19(20)13-27(22)26-23)17-7-5-16(6-8-17)15(3)4/h5-8,13-15,18H,9-12H2,1-4H3/t18-/m1/s1.

What are the key properties of (6R)-2-(3-methylbutylsulfanyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

(6R)-2-(3-methylbutylsulfanyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 408.57 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-2-(3-methylbutylsulfanyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 29156663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).