(1S,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrazin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-pyrazin-2-ylpropan-1-ol

C47H50N12O10S2 — CID 158676490

About (1S,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrazin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-pyrazin-2-ylpropan-1-ol

(1S,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrazin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-pyrazin-2-ylpropan-1-ol (PubChem CID 158676490) has the molecular formula C47H50N12O10S2 and a molecular weight of 1007.12 g/mol. Its IUPAC name is (1S,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrazin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-pyrazin-2-ylpropan-1-ol.

Molecular Properties

• Compound Name: (1S,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrazin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-pyrazin-2-ylpropan-1-ol
• PubChem CID: 158676490
• Molecular Formula: C47H50N12O10S2
• Molecular Weight: 1007.12 g/mol
• Exact Mass: 1006.32
• IUPAC Name: (1S,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrazin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-pyrazin-2-ylpropan-1-ol
• SMILES: COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](O)c2cnccn2)nnc1-c1cccnc1.COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H](C)[C@@H](O)c2cnc(C)cn2)nnc1-c1cccnc1
• InChI: InChI=1S/C24H26N6O5S.C23H24N6O5S/c1-15-11-27-18(13-26-15)23(31)16(2)36(32,33)14-21-28-29-24(17-7-6-10-25-12-17)30(21)22-19(34-3)8-5-9-20(22)35-4;1-15(22(30)17-13-25-10-11-26-17)35(31,32)14-20-27-28-23(16-6-5-9-24-12-16)29(20)21-18(33-2)7-4-8-19(21)34-3/h5-13,16,23,31H,14H2,1-4H3;4-13,15,22,30H,14H2,1-3H3/t16-,23-;15-,22-/m10/s1
• InChIKey: IEOWJGRZFQNYFW-GUIJSZCUSA-N
• XLogP: 4.66
• TPSA: 284.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.12
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrazin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-pyrazin-2-ylpropan-1-ol?

The IUPAC name of (1S,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrazin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-pyrazin-2-ylpropan-1-ol (CID 158676490) is (1S,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrazin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-pyrazin-2-ylpropan-1-ol.

What is the SMILES notation for (1S,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrazin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-pyrazin-2-ylpropan-1-ol?

The canonical SMILES for (1S,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrazin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-pyrazin-2-ylpropan-1-ol is COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](O)c2cnccn2)nnc1-c1cccnc1.COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H](C)[C@@H](O)c2cnc(C)cn2)nnc1-c1cccnc1.

What is the InChIKey of (1S,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrazin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-pyrazin-2-ylpropan-1-ol?

The InChIKey is IEOWJGRZFQNYFW-GUIJSZCUSA-N. The full InChI is InChI=1S/C24H26N6O5S.C23H24N6O5S/c1-15-11-27-18(13-26-15)23(31)16(2)36(32,33)14-21-28-29-24(17-7-6-10-25-12-17)30(21)22-19(34-3)8-5-9-20(22)35-4;1-15(22(30)17-13-25-10-11-26-17)35(31,32)14-20-27-28-23(16-6-5-9-24-12-16)29(20)21-18(33-2)7-4-8-19(21)34-3/h5-13,16,23,31H,14H2,1-4H3;4-13,15,22,30H,14H2,1-3H3/t16-,23-;15-,22-/m10/s1.

What are the key properties of (1S,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrazin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-pyrazin-2-ylpropan-1-ol?

(1S,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrazin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-pyrazin-2-ylpropan-1-ol has a molecular weight of 1007.12 g/mol, XLogP of 4.66, 18 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrazin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-1-pyrazin-2-ylpropan-1-ol is sourced from PubChem (CID 158676490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).