(6R,9R)-6-methyl-2-methylsulfanyl-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C20H24N4OS — CID 135904601

About (6R,9R)-6-methyl-2-methylsulfanyl-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(6R,9R)-6-methyl-2-methylsulfanyl-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135904601) has the molecular formula C20H24N4OS and a molecular weight of 368.51 g/mol. Its IUPAC name is (6R,9R)-6-methyl-2-methylsulfanyl-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: (6R,9R)-6-methyl-2-methylsulfanyl-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135904601
• Molecular Formula: C20H24N4OS
• Molecular Weight: 368.51 g/mol
• Exact Mass: 368.17
• IUPAC Name: (6R,9R)-6-methyl-2-methylsulfanyl-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CSc1nc2n(n1)[C@H](c1ccc(C(C)C)cc1)C1=C(C[C@@H](C)CC1=O)N2
• InChI: InChI=1S/C20H24N4OS/c1-11(2)13-5-7-14(8-6-13)18-17-15(9-12(3)10-16(17)25)21-19-22-20(26-4)23-24(18)19/h5-8,11-12,18H,9-10H2,1-4H3,(H,21,22,23)/t12-,18-/m1/s1
• InChIKey: MGRYTLQSOSLCKL-KZULUSFZSA-N
• XLogP: 4.39
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.51
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (6R,9R)-6-methyl-2-methylsulfanyl-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135904601) is (6R,9R)-6-methyl-2-methylsulfanyl-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

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

The canonical SMILES for (6R,9R)-6-methyl-2-methylsulfanyl-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CSc1nc2n(n1)[C@H](c1ccc(C(C)C)cc1)C1=C(C[C@@H](C)CC1=O)N2.

What is the InChIKey of (6R,9R)-6-methyl-2-methylsulfanyl-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is MGRYTLQSOSLCKL-KZULUSFZSA-N. The full InChI is InChI=1S/C20H24N4OS/c1-11(2)13-5-7-14(8-6-13)18-17-15(9-12(3)10-16(17)25)21-19-22-20(26-4)23-24(18)19/h5-8,11-12,18H,9-10H2,1-4H3,(H,21,22,23)/t12-,18-/m1/s1.

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

(6R,9R)-6-methyl-2-methylsulfanyl-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 368.51 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9R)-6-methyl-2-methylsulfanyl-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135904601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).