(9S)-2-(2-chlorophenyl)-6,6-dimethyl-9-[4-(methylamino)phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C24H24ClN5O — CID 135933529

About (9S)-2-(2-chlorophenyl)-6,6-dimethyl-9-[4-(methylamino)phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(9S)-2-(2-chlorophenyl)-6,6-dimethyl-9-[4-(methylamino)phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135933529) has the molecular formula C24H24ClN5O and a molecular weight of 433.94 g/mol. Its IUPAC name is (9S)-2-(2-chlorophenyl)-6,6-dimethyl-9-[4-(methylamino)phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: (9S)-2-(2-chlorophenyl)-6,6-dimethyl-9-[4-(methylamino)phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135933529
• Molecular Formula: C24H24ClN5O
• Molecular Weight: 433.94 g/mol
• Exact Mass: 433.17
• IUPAC Name: (9S)-2-(2-chlorophenyl)-6,6-dimethyl-9-[4-(methylamino)phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CNc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4ccccc4Cl)nn32)cc1
• InChI: InChI=1S/C24H24ClN5O/c1-24(2)12-18-20(19(31)13-24)21(14-8-10-15(26-3)11-9-14)30-23(27-18)28-22(29-30)16-6-4-5-7-17(16)25/h4-11,21,26H,12-13H2,1-3H3,(H,27,28,29)/t21-/m0/s1
• InChIKey: UZPHVHRVKJFAAY-NRFANRHFSA-N
• XLogP: 5.30
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.94
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (9S)-2-(2-chlorophenyl)-6,6-dimethyl-9-[4-(methylamino)phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135933529) is (9S)-2-(2-chlorophenyl)-6,6-dimethyl-9-[4-(methylamino)phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

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

The canonical SMILES for (9S)-2-(2-chlorophenyl)-6,6-dimethyl-9-[4-(methylamino)phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CNc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4ccccc4Cl)nn32)cc1.

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

The InChIKey is UZPHVHRVKJFAAY-NRFANRHFSA-N. The full InChI is InChI=1S/C24H24ClN5O/c1-24(2)12-18-20(19(31)13-24)21(14-8-10-15(26-3)11-9-14)30-23(27-18)28-22(29-30)16-6-4-5-7-17(16)25/h4-11,21,26H,12-13H2,1-3H3,(H,27,28,29)/t21-/m0/s1.

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

(9S)-2-(2-chlorophenyl)-6,6-dimethyl-9-[4-(methylamino)phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 433.94 g/mol, XLogP of 5.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-2-(2-chlorophenyl)-6,6-dimethyl-9-[4-(methylamino)phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135933529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).