2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrazine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrazine

C50H56N12O8S2 — CID 157064062

About 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrazine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrazine

2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrazine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrazine (PubChem CID 157064062) has the molecular formula C50H56N12O8S2 and a molecular weight of 1017.21 g/mol. Its IUPAC name is 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrazine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrazine.

Molecular Properties

• Compound Name: 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrazine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrazine
• PubChem CID: 157064062
• Molecular Formula: C50H56N12O8S2
• Molecular Weight: 1017.21 g/mol
• Exact Mass: 1016.38
• IUPAC Name: 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrazine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrazine
• SMILES: COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2cnc(C)cn2)nnc1-c1cccnc1.COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H](C)[C@@H](C)c2cnc(C)cn2)nnc1-c1cccnc1
• InChI: InChI=1S/2C25H28N6O4S/c2*1-16-12-28-20(14-27-16)17(2)18(3)36(32,33)15-23-29-30-25(19-8-7-11-26-13-19)31(23)24-21(34-4)9-6-10-22(24)35-5/h2*6-14,17-18H,15H2,1-5H3/t2*17-,18-/m10/s1
• InChIKey: ABQYJORAZOIMEK-PTQCACIQSA-N
• XLogP: 7.10
• TPSA: 243.96 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.21
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

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

The IUPAC name of 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrazine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrazine (CID 157064062) is 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrazine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrazine.

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

The canonical SMILES for 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrazine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrazine is COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2cnc(C)cn2)nnc1-c1cccnc1.COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H](C)[C@@H](C)c2cnc(C)cn2)nnc1-c1cccnc1.

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

The InChIKey is ABQYJORAZOIMEK-PTQCACIQSA-N. The full InChI is InChI=1S/2C25H28N6O4S/c2*1-16-12-28-20(14-27-16)17(2)18(3)36(32,33)15-23-29-30-25(19-8-7-11-26-13-19)31(23)24-21(34-4)9-6-10-22(24)35-5/h2*6-14,17-18H,15H2,1-5H3/t2*17-,18-/m10/s1.

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

2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrazine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrazine has a molecular weight of 1017.21 g/mol, XLogP of 7.10, 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-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrazine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrazine is sourced from PubChem (CID 157064062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).