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

C50H56N12O10S2 — CID 158474384

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

(1S,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrazin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrazin-2-yl)propan-1-ol (PubChem CID 158474384) has the molecular formula C50H56N12O10S2 and a molecular weight of 1049.21 g/mol. Its IUPAC name is (1S,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrazin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrazin-2-yl)propan-1-ol.

Molecular Properties

• Compound Name: (1S,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrazin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrazin-2-yl)propan-1-ol
• PubChem CID: 158474384
• Molecular Formula: C50H56N12O10S2
• Molecular Weight: 1049.21 g/mol
• Exact Mass: 1048.37
• IUPAC Name: (1S,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrazin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrazin-2-yl)propan-1-ol
• SMILES: COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](O)c2cnc(C)cn2)nnc1-c1cncc(C)c1.COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H](C)[C@@H](O)c2cnc(C)cn2)nnc1-c1cncc(C)c1
• InChI: InChI=1S/2C25H28N6O5S/c2*1-15-9-18(12-26-10-15)25-30-29-22(31(25)23-20(35-4)7-6-8-21(23)36-5)14-37(33,34)17(3)24(32)19-13-27-16(2)11-28-19/h2*6-13,17,24,32H,14H2,1-5H3/t2*17-,24-/m10/s1
• InChIKey: HGTGKTFLHTVTQQ-GJIKYLFJSA-N
• XLogP: 5.58
• TPSA: 284.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.21
LogP ≤ 5	5.58
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-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrazin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrazin-2-yl)propan-1-ol?

The IUPAC name of (1S,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrazin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrazin-2-yl)propan-1-ol (CID 158474384) is (1S,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrazin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrazin-2-yl)propan-1-ol.

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

The canonical SMILES for (1S,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrazin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrazin-2-yl)propan-1-ol is COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](O)c2cnc(C)cn2)nnc1-c1cncc(C)c1.COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H](C)[C@@H](O)c2cnc(C)cn2)nnc1-c1cncc(C)c1.

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

The InChIKey is HGTGKTFLHTVTQQ-GJIKYLFJSA-N. The full InChI is InChI=1S/2C25H28N6O5S/c2*1-15-9-18(12-26-10-15)25-30-29-22(31(25)23-20(35-4)7-6-8-21(23)36-5)14-37(33,34)17(3)24(32)19-13-27-16(2)11-28-19/h2*6-13,17,24,32H,14H2,1-5H3/t2*17-,24-/m10/s1.

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

(1S,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrazin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrazin-2-yl)propan-1-ol has a molecular weight of 1049.21 g/mol, XLogP of 5.58, 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-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrazin-2-yl)propan-1-ol;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrazin-2-yl)propan-1-ol is sourced from PubChem (CID 158474384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).