2-[5-[[(1S,2R)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;2-[5-[[(1R,2R)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;bis(2-[5-[[(1R,2S)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine)

C100H128N16O24S4 — CID 159624570

About 2-[5-[[(1S,2R)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;2-[5-[[(1R,2R)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;bis(2-[5-[[(1R,2S)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine)

2-[5-[[(1S,2R)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;2-[5-[[(1R,2R)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;bis(2-[5-[[(1R,2S)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine) (PubChem CID 159624570) has the molecular formula C100H128N16O24S4 and a molecular weight of 2066.48 g/mol. Its IUPAC name is 2-[5-[[(1S,2R)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;2-[5-[[(1R,2R)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;bis(2-[5-[[(1R,2S)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine).

Molecular Properties

• Compound Name: 2-[5-[[(1S,2R)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;2-[5-[[(1R,2R)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;bis(2-[5-[[(1R,2S)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine)
• PubChem CID: 159624570
• Molecular Formula: C100H128N16O24S4
• Molecular Weight: 2066.48 g/mol
• Exact Mass: 2064.82
• IUPAC Name: 2-[5-[[(1S,2R)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;2-[5-[[(1R,2R)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;bis(2-[5-[[(1R,2S)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine)
• SMILES: COc1cccc(-c2nnc(CS(=O)(=O)[C@@H](C)[C@H](OC)C3CCC3)n2-c2c(OC)cccc2OC)n1.COc1cccc(-c2nnc(CS(=O)(=O)[C@@H](C)[C@H](OC)C3CCC3)n2-c2c(OC)cccc2OC)n1.COc1cccc(-c2nnc(CS(=O)(=O)[C@H](C)[C@@H](OC)C3CCC3)n2-c2c(OC)cccc2OC)n1.COc1cccc(-c2nnc(CS(=O)(=O)[C@H](C)[C@H](OC)C3CCC3)n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/4C25H32N4O6S/c4*1-16(24(35-5)17-9-6-10-17)36(30,31)15-21-27-28-25(18-11-7-14-22(26-18)34-4)29(21)23-19(32-2)12-8-13-20(23)33-3/h4*7-8,11-14,16-17,24H,6,9-10,15H2,1-5H3/t16-,24+;3*16-,24-/m1100/s1
• InChIKey: MOHZZDYJFQOSHA-KWOLSFGOSA-N
• XLogP: 13.89
• TPSA: 458.64 Ų
• H-Bond Acceptors: 40
• Rotatable Bonds: 44
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2066.48
LogP ≤ 5	13.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(1S,2R)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;2-[5-[[(1R,2R)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;bis(2-[5-[[(1R,2S)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine)?

The IUPAC name of 2-[5-[[(1S,2R)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;2-[5-[[(1R,2R)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;bis(2-[5-[[(1R,2S)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine) (CID 159624570) is 2-[5-[[(1S,2R)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;2-[5-[[(1R,2R)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;bis(2-[5-[[(1R,2S)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine).

What is the SMILES notation for 2-[5-[[(1S,2R)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;2-[5-[[(1R,2R)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;bis(2-[5-[[(1R,2S)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine)?

The canonical SMILES for 2-[5-[[(1S,2R)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;2-[5-[[(1R,2R)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;bis(2-[5-[[(1R,2S)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine) is COc1cccc(-c2nnc(CS(=O)(=O)[C@@H](C)[C@H](OC)C3CCC3)n2-c2c(OC)cccc2OC)n1.COc1cccc(-c2nnc(CS(=O)(=O)[C@@H](C)[C@H](OC)C3CCC3)n2-c2c(OC)cccc2OC)n1.COc1cccc(-c2nnc(CS(=O)(=O)[C@H](C)[C@@H](OC)C3CCC3)n2-c2c(OC)cccc2OC)n1.COc1cccc(-c2nnc(CS(=O)(=O)[C@H](C)[C@H](OC)C3CCC3)n2-c2c(OC)cccc2OC)n1.

What is the InChIKey of 2-[5-[[(1S,2R)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;2-[5-[[(1R,2R)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;bis(2-[5-[[(1R,2S)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine)?

The InChIKey is MOHZZDYJFQOSHA-KWOLSFGOSA-N. The full InChI is InChI=1S/4C25H32N4O6S/c4*1-16(24(35-5)17-9-6-10-17)36(30,31)15-21-27-28-25(18-11-7-14-22(26-18)34-4)29(21)23-19(32-2)12-8-13-20(23)33-3/h4*7-8,11-14,16-17,24H,6,9-10,15H2,1-5H3/t16-,24+;3*16-,24-/m1100/s1.

What are the key properties of 2-[5-[[(1S,2R)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;2-[5-[[(1R,2R)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;bis(2-[5-[[(1R,2S)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine)?

2-[5-[[(1S,2R)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;2-[5-[[(1R,2R)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;bis(2-[5-[[(1R,2S)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine) has a molecular weight of 2066.48 g/mol, XLogP of 13.89, 44 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[(1S,2R)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;2-[5-[[(1R,2R)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;bis(2-[5-[[(1R,2S)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine) is sourced from PubChem (CID 159624570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).