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

C21H25BrN4OS — CID 136806826

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

(9R)-9-(4-bromophenyl)-2-butylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136806826) has the molecular formula C21H25BrN4OS and a molecular weight of 461.43 g/mol. Its IUPAC name is (9R)-9-(4-bromophenyl)-2-butylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: (9R)-9-(4-bromophenyl)-2-butylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 136806826
• Molecular Formula: C21H25BrN4OS
• Molecular Weight: 461.43 g/mol
• Exact Mass: 460.09
• IUPAC Name: (9R)-9-(4-bromophenyl)-2-butylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CCCCSc1nc2n(n1)[C@H](c1ccc(Br)cc1)C1=C(CC(C)(C)CC1=O)N2
• InChI: InChI=1S/C21H25BrN4OS/c1-4-5-10-28-20-24-19-23-15-11-21(2,3)12-16(27)17(15)18(26(19)25-20)13-6-8-14(22)9-7-13/h6-9,18H,4-5,10-12H2,1-3H3,(H,23,24,25)/t18-/m1/s1
• InChIKey: XLOQICIRVSFJHG-GOSISDBHSA-N
• XLogP: 5.59
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.43
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (9R)-9-(4-bromophenyl)-2-butylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 136806826) is (9R)-9-(4-bromophenyl)-2-butylsulfanyl-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-(4-bromophenyl)-2-butylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for (9R)-9-(4-bromophenyl)-2-butylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCCCSc1nc2n(n1)[C@H](c1ccc(Br)cc1)C1=C(CC(C)(C)CC1=O)N2.

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

The InChIKey is XLOQICIRVSFJHG-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25BrN4OS/c1-4-5-10-28-20-24-19-23-15-11-21(2,3)12-16(27)17(15)18(26(19)25-20)13-6-8-14(22)9-7-13/h6-9,18H,4-5,10-12H2,1-3H3,(H,23,24,25)/t18-/m1/s1.

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

(9R)-9-(4-bromophenyl)-2-butylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 461.43 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-9-(4-bromophenyl)-2-butylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136806826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).