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

C27H24N4O3S — CID 135646159

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

9-(3-methoxy-4-phenylmethoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135646159) has the molecular formula C27H24N4O3S and a molecular weight of 484.58 g/mol. Its IUPAC name is 9-(3-methoxy-4-phenylmethoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 9-(3-methoxy-4-phenylmethoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135646159
• Molecular Formula: C27H24N4O3S
• Molecular Weight: 484.58 g/mol
• Exact Mass: 484.16
• IUPAC Name: 9-(3-methoxy-4-phenylmethoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: COc1cc(C2C3=C(CC(c4cccs4)CC3=O)Nc3ncnn32)ccc1OCc1ccccc1
• InChI: InChI=1S/C27H24N4O3S/c1-33-23-14-18(9-10-22(23)34-15-17-6-3-2-4-7-17)26-25-20(30-27-28-16-29-31(26)27)12-19(13-21(25)32)24-8-5-11-35-24/h2-11,14,16,19,26H,12-13,15H2,1H3,(H,28,29,30)
• InChIKey: HUPDMEGEXFQICO-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.58
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 9-(3-methoxy-4-phenylmethoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135646159) is 9-(3-methoxy-4-phenylmethoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

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

The canonical SMILES for 9-(3-methoxy-4-phenylmethoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1cc(C2C3=C(CC(c4cccs4)CC3=O)Nc3ncnn32)ccc1OCc1ccccc1.

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

The InChIKey is HUPDMEGEXFQICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3S/c1-33-23-14-18(9-10-22(23)34-15-17-6-3-2-4-7-17)26-25-20(30-27-28-16-29-31(26)27)12-19(13-21(25)32)24-8-5-11-35-24/h2-11,14,16,19,26H,12-13,15H2,1H3,(H,28,29,30).

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

9-(3-methoxy-4-phenylmethoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 484.58 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-methoxy-4-phenylmethoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135646159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).