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

C100H112N24O20S4 — CID 158456387

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

2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine;2-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine;2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine (PubChem CID 158456387) has the molecular formula C100H112N24O20S4 and a molecular weight of 2098.41 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-methoxypyrazine;2-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine;2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine.

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-methoxypyrazine;2-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine;2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine
• PubChem CID: 158456387
• Molecular Formula: C100H112N24O20S4
• Molecular Weight: 2098.41 g/mol
• Exact Mass: 2096.74
• 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-methoxypyrazine;2-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine;2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine
• SMILES: COc1cnc([C@@H](C)[C@@H](C)S(=O)(=O)Cc2nnc(-c3cccnc3)n2-c2c(OC)cccc2OC)cn1.COc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Cc2nnc(-c3cccnc3)n2-c2c(OC)cccc2OC)cn1.COc1cnc([C@H](C)[C@@H](C)S(=O)(=O)Cc2nnc(-c3cccnc3)n2-c2c(OC)cccc2OC)cn1.COc1cnc([C@H](C)[C@H](C)S(=O)(=O)Cc2nnc(-c3cccnc3)n2-c2c(OC)cccc2OC)cn1
• InChI: InChI=1S/4C25H28N6O5S/c4*1-16(19-13-28-23(36-5)14-27-19)17(2)37(32,33)15-22-29-30-25(18-8-7-11-26-12-18)31(22)24-20(34-3)9-6-10-21(24)35-4/h4*6-14,16-17H,15H2,1-5H3/t2*16-,17+;2*16-,17-/m1010/s1
• InChIKey: HEPRYOJKSVHARC-BTDHKSAISA-N
• XLogP: 13.01
• TPSA: 524.84 Ų
• H-Bond Acceptors: 44
• Rotatable Bonds: 40
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2098.41
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	44

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

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-methoxypyrazine;2-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine;2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine (CID 158456387) is 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine;2-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine;2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine.

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

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-methoxypyrazine;2-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine;2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine is COc1cnc([C@@H](C)[C@@H](C)S(=O)(=O)Cc2nnc(-c3cccnc3)n2-c2c(OC)cccc2OC)cn1.COc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Cc2nnc(-c3cccnc3)n2-c2c(OC)cccc2OC)cn1.COc1cnc([C@H](C)[C@@H](C)S(=O)(=O)Cc2nnc(-c3cccnc3)n2-c2c(OC)cccc2OC)cn1.COc1cnc([C@H](C)[C@H](C)S(=O)(=O)Cc2nnc(-c3cccnc3)n2-c2c(OC)cccc2OC)cn1.

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

The InChIKey is HEPRYOJKSVHARC-BTDHKSAISA-N. The full InChI is InChI=1S/4C25H28N6O5S/c4*1-16(19-13-28-23(36-5)14-27-19)17(2)37(32,33)15-22-29-30-25(18-8-7-11-26-12-18)31(22)24-20(34-3)9-6-10-21(24)35-4/h4*6-14,16-17H,15H2,1-5H3/t2*16-,17+;2*16-,17-/m1010/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-methoxypyrazine;2-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine;2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine?

2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine;2-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine;2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine has a molecular weight of 2098.41 g/mol, XLogP of 13.01, 40 rotatable bonds, 0 hydrogen bond donors, and 44 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-methoxypyrazine;2-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine;2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine is sourced from PubChem (CID 158456387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).