5-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-2-methyl-1H-pyrazin-4-ium 4-oxide

C24H30N7O5S+ — CID 158393593

About 5-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-2-methyl-1H-pyrazin-4-ium 4-oxide

5-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-2-methyl-1H-pyrazin-4-ium 4-oxide (PubChem CID 158393593) has the molecular formula C24H30N7O5S+ and a molecular weight of 528.62 g/mol. Its IUPAC name is 5-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-2-methyl-1H-pyrazin-4-ium 4-oxide.

Molecular Properties

• Compound Name: 5-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-2-methyl-1H-pyrazin-4-ium 4-oxide
• PubChem CID: 158393593
• Molecular Formula: C24H30N7O5S+
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.20
• IUPAC Name: 5-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-2-methyl-1H-pyrazin-4-ium 4-oxide
• SMILES: COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H](C)[C@@H](C)c2c[nH]c(C)c[n+]2=O)nnc1-c1ccn(C)n1
• InChI: InChI=1S/C24H30N7O5S/c1-15-13-30(32)19(12-25-15)16(2)17(3)37(33,34)14-22-26-27-24(18-10-11-29(4)28-18)31(22)23-20(35-5)8-7-9-21(23)36-6/h7-13,16-17H,14H2,1-6H3,(H,25,32)/q+1/t16-,17-/m1/s1
• InChIKey: JYECFTRKNRVUKA-IAGOWNOFSA-N
• XLogP: 2.34
• TPSA: 139.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-2-methyl-1H-pyrazin-4-ium 4-oxide?

The IUPAC name of 5-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-2-methyl-1H-pyrazin-4-ium 4-oxide (CID 158393593) is 5-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-2-methyl-1H-pyrazin-4-ium 4-oxide.

What is the SMILES notation for 5-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-2-methyl-1H-pyrazin-4-ium 4-oxide?

The canonical SMILES for 5-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-2-methyl-1H-pyrazin-4-ium 4-oxide is COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H](C)[C@@H](C)c2c[nH]c(C)c[n+]2=O)nnc1-c1ccn(C)n1.

What is the InChIKey of 5-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-2-methyl-1H-pyrazin-4-ium 4-oxide?

The InChIKey is JYECFTRKNRVUKA-IAGOWNOFSA-N. The full InChI is InChI=1S/C24H30N7O5S/c1-15-13-30(32)19(12-25-15)16(2)17(3)37(33,34)14-22-26-27-24(18-10-11-29(4)28-18)31(22)23-20(35-5)8-7-9-21(23)36-6/h7-13,16-17H,14H2,1-6H3,(H,25,32)/q+1/t16-,17-/m1/s1.

What are the key properties of 5-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-2-methyl-1H-pyrazin-4-ium 4-oxide?

5-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-2-methyl-1H-pyrazin-4-ium 4-oxide has a molecular weight of 528.62 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-2-methyl-1H-pyrazin-4-ium 4-oxide is sourced from PubChem (CID 158393593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).