1-[4-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-thiophen-2-ylethanone

C26H24N6O2S — CID 46045173

About 1-[4-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-thiophen-2-ylethanone

1-[4-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 46045173) has the molecular formula C26H24N6O2S and a molecular weight of 484.59 g/mol. Its IUPAC name is 1-[4-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

• Compound Name: 1-[4-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-thiophen-2-ylethanone
• PubChem CID: 46045173
• Molecular Formula: C26H24N6O2S
• Molecular Weight: 484.59 g/mol
• Exact Mass: 484.17
• IUPAC Name: 1-[4-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-thiophen-2-ylethanone
• SMILES: COc1ccc(-c2nnc3c4ccccc4nc(N4CCN(C(=O)Cc5cccs5)CC4)n23)cc1
• InChI: InChI=1S/C26H24N6O2S/c1-34-19-10-8-18(9-11-19)24-28-29-25-21-6-2-3-7-22(21)27-26(32(24)25)31-14-12-30(13-15-31)23(33)17-20-5-4-16-35-20/h2-11,16H,12-15,17H2,1H3
• InChIKey: QYTYDMSXSSWDHN-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 75.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.59
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-thiophen-2-ylethanone?

The IUPAC name of 1-[4-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-thiophen-2-ylethanone (CID 46045173) is 1-[4-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-thiophen-2-ylethanone.

What is the SMILES notation for 1-[4-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-thiophen-2-ylethanone?

The canonical SMILES for 1-[4-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-thiophen-2-ylethanone is COc1ccc(-c2nnc3c4ccccc4nc(N4CCN(C(=O)Cc5cccs5)CC4)n23)cc1.

What is the InChIKey of 1-[4-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-thiophen-2-ylethanone?

The InChIKey is QYTYDMSXSSWDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2S/c1-34-19-10-8-18(9-11-19)24-28-29-25-21-6-2-3-7-22(21)27-26(32(24)25)31-14-12-30(13-15-31)23(33)17-20-5-4-16-35-20/h2-11,16H,12-15,17H2,1H3.

What are the key properties of 1-[4-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-thiophen-2-ylethanone?

1-[4-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 484.59 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 46045173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).