2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methyl-1-oxidopyrazin-1-ium;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methyl-1-oxidopyrazin-1-ium

C50H58N10O12S2 — CID 158195375

About 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methyl-1-oxidopyrazin-1-ium;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methyl-1-oxidopyrazin-1-ium

2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methyl-1-oxidopyrazin-1-ium;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methyl-1-oxidopyrazin-1-ium (PubChem CID 158195375) has the molecular formula C50H58N10O12S2 and a molecular weight of 1055.21 g/mol. Its IUPAC name is 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methyl-1-oxidopyrazin-1-ium;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methyl-1-oxidopyrazin-1-ium.

Molecular Properties

• Compound Name: 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methyl-1-oxidopyrazin-1-ium;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methyl-1-oxidopyrazin-1-ium
• PubChem CID: 158195375
• Molecular Formula: C50H58N10O12S2
• Molecular Weight: 1055.21 g/mol
• Exact Mass: 1054.37
• IUPAC Name: 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methyl-1-oxidopyrazin-1-ium;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methyl-1-oxidopyrazin-1-ium
• SMILES: COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2cnc(C)c[n+]2[O-])nnc1-c1ccc(C)o1.COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H](C)[C@@H](C)c2cnc(C)c[n+]2[O-])nnc1-c1ccc(C)o1
• InChI: InChI=1S/2C25H29N5O6S/c2*1-15-13-29(31)19(12-26-15)17(3)18(4)37(32,33)14-23-27-28-25(22-11-10-16(2)36-22)30(23)24-20(34-5)8-7-9-21(24)35-6/h2*7-13,17-18H,14H2,1-6H3/t2*17-,18-/m10/s1
• InChIKey: GAGWGLNKUHUQQK-PTQCACIQSA-N
• XLogP: 6.59
• TPSA: 272.56 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.21
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methyl-1-oxidopyrazin-1-ium;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methyl-1-oxidopyrazin-1-ium (CID 158195375) is 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methyl-1-oxidopyrazin-1-ium;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methyl-1-oxidopyrazin-1-ium.

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

The canonical SMILES for 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methyl-1-oxidopyrazin-1-ium;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methyl-1-oxidopyrazin-1-ium is COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2cnc(C)c[n+]2[O-])nnc1-c1ccc(C)o1.COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H](C)[C@@H](C)c2cnc(C)c[n+]2[O-])nnc1-c1ccc(C)o1.

What is the InChIKey of 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methyl-1-oxidopyrazin-1-ium;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methyl-1-oxidopyrazin-1-ium?

The InChIKey is GAGWGLNKUHUQQK-PTQCACIQSA-N. The full InChI is InChI=1S/2C25H29N5O6S/c2*1-15-13-29(31)19(12-26-15)17(3)18(4)37(32,33)14-23-27-28-25(22-11-10-16(2)36-22)30(23)24-20(34-5)8-7-9-21(24)35-6/h2*7-13,17-18H,14H2,1-6H3/t2*17-,18-/m10/s1.

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

2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methyl-1-oxidopyrazin-1-ium;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methyl-1-oxidopyrazin-1-ium has a molecular weight of 1055.21 g/mol, XLogP of 6.59, 18 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methyl-1-oxidopyrazin-1-ium;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methyl-1-oxidopyrazin-1-ium is sourced from PubChem (CID 158195375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).