9-(2,4,5-trimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C27H30N4O7 — CID 135646210

About 9-(2,4,5-trimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

9-(2,4,5-trimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135646210) has the molecular formula C27H30N4O7 and a molecular weight of 522.56 g/mol. Its IUPAC name is 9-(2,4,5-trimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 9-(2,4,5-trimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135646210
• Molecular Formula: C27H30N4O7
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.21
• IUPAC Name: 9-(2,4,5-trimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: COc1cc(OC)c(C2C3=C(CC(c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3ncnn32)cc1OC
• InChI: InChI=1S/C27H30N4O7/c1-33-19-12-21(35-3)20(34-2)11-16(19)25-24-17(30-27-28-13-29-31(25)27)7-14(8-18(24)32)15-9-22(36-4)26(38-6)23(10-15)37-5/h9-14,25H,7-8H2,1-6H3,(H,28,29,30)
• InChIKey: BLQBJRQQLKITLY-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 115.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 9-(2,4,5-trimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135646210) is 9-(2,4,5-trimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

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

The canonical SMILES for 9-(2,4,5-trimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1cc(OC)c(C2C3=C(CC(c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3ncnn32)cc1OC.

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

The InChIKey is BLQBJRQQLKITLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O7/c1-33-19-12-21(35-3)20(34-2)11-16(19)25-24-17(30-27-28-13-29-31(25)27)7-14(8-18(24)32)15-9-22(36-4)26(38-6)23(10-15)37-5/h9-14,25H,7-8H2,1-6H3,(H,28,29,30).

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

9-(2,4,5-trimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 522.56 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2,4,5-trimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135646210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).