9-(4-hydroxyphenyl)-6,6-dimethyl-2-naphthalen-1-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C27H24N4O2 — CID 135779378

About 9-(4-hydroxyphenyl)-6,6-dimethyl-2-naphthalen-1-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

9-(4-hydroxyphenyl)-6,6-dimethyl-2-naphthalen-1-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135779378) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 9-(4-hydroxyphenyl)-6,6-dimethyl-2-naphthalen-1-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 9-(4-hydroxyphenyl)-6,6-dimethyl-2-naphthalen-1-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135779378
• Molecular Formula: C27H24N4O2
• Molecular Weight: 436.52 g/mol
• Exact Mass: 436.19
• IUPAC Name: 9-(4-hydroxyphenyl)-6,6-dimethyl-2-naphthalen-1-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1nc(-c3cccc4ccccc34)nn1C2c1ccc(O)cc1
• InChI: InChI=1S/C27H24N4O2/c1-27(2)14-21-23(22(33)15-27)24(17-10-12-18(32)13-11-17)31-26(28-21)29-25(30-31)20-9-5-7-16-6-3-4-8-19(16)20/h3-13,24,32H,14-15H2,1-2H3,(H,28,29,30)
• InChIKey: VHCYGHGLHZCXGX-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 80.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.52
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 9-(4-hydroxyphenyl)-6,6-dimethyl-2-naphthalen-1-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135779378) is 9-(4-hydroxyphenyl)-6,6-dimethyl-2-naphthalen-1-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for 9-(4-hydroxyphenyl)-6,6-dimethyl-2-naphthalen-1-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for 9-(4-hydroxyphenyl)-6,6-dimethyl-2-naphthalen-1-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CC1(C)CC(=O)C2=C(C1)Nc1nc(-c3cccc4ccccc34)nn1C2c1ccc(O)cc1.

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

The InChIKey is VHCYGHGLHZCXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2/c1-27(2)14-21-23(22(33)15-27)24(17-10-12-18(32)13-11-17)31-26(28-21)29-25(30-31)20-9-5-7-16-6-3-4-8-19(16)20/h3-13,24,32H,14-15H2,1-2H3,(H,28,29,30).

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

9-(4-hydroxyphenyl)-6,6-dimethyl-2-naphthalen-1-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 436.52 g/mol, XLogP of 5.46, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-hydroxyphenyl)-6,6-dimethyl-2-naphthalen-1-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135779378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).