2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide

C27H30N4O3S — CID 6411327

About 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide

2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (PubChem CID 6411327) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
• PubChem CID: 6411327
• Molecular Formula: C27H30N4O3S
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.20
• IUPAC Name: 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
• SMILES: COc1ccc(-c2nnc(SCC(=O)NCCC3=CCCCC3)nc2-c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C27H30N4O3S/c1-33-22-12-8-20(9-13-22)25-26(21-10-14-23(34-2)15-11-21)30-31-27(29-25)35-18-24(32)28-17-16-19-6-4-3-5-7-19/h6,8-15H,3-5,7,16-18H2,1-2H3,(H,28,32)
• InChIKey: ADQNXYAVMWAGHR-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 86.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?

The IUPAC name of 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (CID 6411327) is 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide.

What is the SMILES notation for 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?

The canonical SMILES for 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide is COc1ccc(-c2nnc(SCC(=O)NCCC3=CCCCC3)nc2-c2ccc(OC)cc2)cc1.

What is the InChIKey of 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?

The InChIKey is ADQNXYAVMWAGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-33-22-12-8-20(9-13-22)25-26(21-10-14-23(34-2)15-11-21)30-31-27(29-25)35-18-24(32)28-17-16-19-6-4-3-5-7-19/h6,8-15H,3-5,7,16-18H2,1-2H3,(H,28,32).

What are the key properties of 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?

2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide has a molecular weight of 490.63 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide is sourced from PubChem (CID 6411327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).