N-(3,5-dimethoxyphenyl)-2-[(8-oxo-7-phenyl-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]acetamide

C21H21N5O4S — CID 75552254

About N-(3,5-dimethoxyphenyl)-2-[(8-oxo-7-phenyl-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]acetamide

N-(3,5-dimethoxyphenyl)-2-[(8-oxo-7-phenyl-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]acetamide (PubChem CID 75552254) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-2-[(8-oxo-7-phenyl-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3,5-dimethoxyphenyl)-2-[(8-oxo-7-phenyl-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]acetamide
• PubChem CID: 75552254
• Molecular Formula: C21H21N5O4S
• Molecular Weight: 439.50 g/mol
• Exact Mass: 439.13
• IUPAC Name: N-(3,5-dimethoxyphenyl)-2-[(8-oxo-7-phenyl-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]acetamide
• SMILES: COc1cc(NC(=O)CSC2=NNC3C(=O)N(c4ccccc4)C=CN23)cc(OC)c1
• InChI: InChI=1S/C21H21N5O4S/c1-29-16-10-14(11-17(12-16)30-2)22-18(27)13-31-21-24-23-19-20(28)25(8-9-26(19)21)15-6-4-3-5-7-15/h3-12,19,23H,13H2,1-2H3,(H,22,27)
• InChIKey: VEFZHTFALXDZDG-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 95.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.50
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-2-[(8-oxo-7-phenyl-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]acetamide?

The IUPAC name of N-(3,5-dimethoxyphenyl)-2-[(8-oxo-7-phenyl-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]acetamide (CID 75552254) is N-(3,5-dimethoxyphenyl)-2-[(8-oxo-7-phenyl-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(3,5-dimethoxyphenyl)-2-[(8-oxo-7-phenyl-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-(3,5-dimethoxyphenyl)-2-[(8-oxo-7-phenyl-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]acetamide is COc1cc(NC(=O)CSC2=NNC3C(=O)N(c4ccccc4)C=CN23)cc(OC)c1.

What is the InChIKey of N-(3,5-dimethoxyphenyl)-2-[(8-oxo-7-phenyl-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]acetamide?

The InChIKey is VEFZHTFALXDZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-29-16-10-14(11-17(12-16)30-2)22-18(27)13-31-21-24-23-19-20(28)25(8-9-26(19)21)15-6-4-3-5-7-15/h3-12,19,23H,13H2,1-2H3,(H,22,27).

What are the key properties of N-(3,5-dimethoxyphenyl)-2-[(8-oxo-7-phenyl-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]acetamide?

N-(3,5-dimethoxyphenyl)-2-[(8-oxo-7-phenyl-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]acetamide has a molecular weight of 439.50 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dimethoxyphenyl)-2-[(8-oxo-7-phenyl-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 75552254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).