(9S)-2-benzylsulfanyl-9-(3-bromophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C24H23BrN4OS — CID 136806909

About (9S)-2-benzylsulfanyl-9-(3-bromophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(9S)-2-benzylsulfanyl-9-(3-bromophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136806909) has the molecular formula C24H23BrN4OS and a molecular weight of 495.45 g/mol. Its IUPAC name is (9S)-2-benzylsulfanyl-9-(3-bromophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: (9S)-2-benzylsulfanyl-9-(3-bromophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 136806909
• Molecular Formula: C24H23BrN4OS
• Molecular Weight: 495.45 g/mol
• Exact Mass: 494.08
• IUPAC Name: (9S)-2-benzylsulfanyl-9-(3-bromophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)nn1[C@H]2c1cccc(Br)c1
• InChI: InChI=1S/C24H23BrN4OS/c1-24(2)12-18-20(19(30)13-24)21(16-9-6-10-17(25)11-16)29-22(26-18)27-23(28-29)31-14-15-7-4-3-5-8-15/h3-11,21H,12-14H2,1-2H3,(H,26,27,28)/t21-/m0/s1
• InChIKey: YRZOQWIIWCXPPT-NRFANRHFSA-N
• XLogP: 5.99
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.45
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (9S)-2-benzylsulfanyl-9-(3-bromophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of (9S)-2-benzylsulfanyl-9-(3-bromophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 136806909) is (9S)-2-benzylsulfanyl-9-(3-bromophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for (9S)-2-benzylsulfanyl-9-(3-bromophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for (9S)-2-benzylsulfanyl-9-(3-bromophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)nn1[C@H]2c1cccc(Br)c1.

What is the InChIKey of (9S)-2-benzylsulfanyl-9-(3-bromophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is YRZOQWIIWCXPPT-NRFANRHFSA-N. The full InChI is InChI=1S/C24H23BrN4OS/c1-24(2)12-18-20(19(30)13-24)21(16-9-6-10-17(25)11-16)29-22(26-18)27-23(28-29)31-14-15-7-4-3-5-8-15/h3-11,21H,12-14H2,1-2H3,(H,26,27,28)/t21-/m0/s1.

What are the key properties of (9S)-2-benzylsulfanyl-9-(3-bromophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

(9S)-2-benzylsulfanyl-9-(3-bromophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 495.45 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-2-benzylsulfanyl-9-(3-bromophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136806909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).