2-(4-tert-butylphenyl)-9-(2,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C27H30N4O3 — CID 135761032

About 2-(4-tert-butylphenyl)-9-(2,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-(4-tert-butylphenyl)-9-(2,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135761032) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-9-(2,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 2-(4-tert-butylphenyl)-9-(2,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135761032
• Molecular Formula: C27H30N4O3
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.23
• IUPAC Name: 2-(4-tert-butylphenyl)-9-(2,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: COc1ccc(OC)c(C2C3=C(CCCC3=O)Nc3nc(-c4ccc(C(C)(C)C)cc4)nn32)c1
• InChI: InChI=1S/C27H30N4O3/c1-27(2,3)17-11-9-16(10-12-17)25-29-26-28-20-7-6-8-21(32)23(20)24(31(26)30-25)19-15-18(33-4)13-14-22(19)34-5/h9-15,24H,6-8H2,1-5H3,(H,28,29,30)
• InChIKey: DXDWICKZOJPXMI-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-9-(2,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of 2-(4-tert-butylphenyl)-9-(2,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135761032) is 2-(4-tert-butylphenyl)-9-(2,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for 2-(4-tert-butylphenyl)-9-(2,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for 2-(4-tert-butylphenyl)-9-(2,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1ccc(OC)c(C2C3=C(CCCC3=O)Nc3nc(-c4ccc(C(C)(C)C)cc4)nn32)c1.

What is the InChIKey of 2-(4-tert-butylphenyl)-9-(2,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is DXDWICKZOJPXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-27(2,3)17-11-9-16(10-12-17)25-29-26-28-20-7-6-8-21(32)23(20)24(31(26)30-25)19-15-18(33-4)13-14-22(19)34-5/h9-15,24H,6-8H2,1-5H3,(H,28,29,30).

What are the key properties of 2-(4-tert-butylphenyl)-9-(2,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

2-(4-tert-butylphenyl)-9-(2,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 458.56 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylphenyl)-9-(2,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135761032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).