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

C48H52N12O10S2 — CID 162179136

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

(1S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol;(1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol (PubChem CID 162179136) has the molecular formula C48H52N12O10S2 and a molecular weight of 1021.15 g/mol. Its IUPAC name is (1S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol;(1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol.

Molecular Properties

• Compound Name: (1S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol;(1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol
• PubChem CID: 162179136
• Molecular Formula: C48H52N12O10S2
• Molecular Weight: 1021.15 g/mol
• Exact Mass: 1020.34
• IUPAC Name: (1S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol;(1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol
• SMILES: COc1cccc(OC)c1-n1c(CS(=O)(=O)C[C@@H](O)c2ncc(C)cn2)nnc1-c1cncc(C)c1.COc1cccc(OC)c1-n1c(CS(=O)(=O)C[C@H](O)c2ncc(C)cn2)nnc1-c1cncc(C)c1
• InChI: InChI=1S/2C24H26N6O5S/c2*1-15-8-17(12-25-9-15)24-29-28-21(30(24)22-19(34-3)6-5-7-20(22)35-4)14-36(32,33)13-18(31)23-26-10-16(2)11-27-23/h2*5-12,18,31H,13-14H2,1-4H3/t2*18-/m10/s1
• InChIKey: ZOUBZGVLQDSSMR-JJMXQKMNSA-N
• XLogP: 4.80
• TPSA: 284.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.15
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol;(1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol?

The IUPAC name of (1S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol;(1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol (CID 162179136) is (1S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol;(1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol.

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

The canonical SMILES for (1S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol;(1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol is COc1cccc(OC)c1-n1c(CS(=O)(=O)C[C@@H](O)c2ncc(C)cn2)nnc1-c1cncc(C)c1.COc1cccc(OC)c1-n1c(CS(=O)(=O)C[C@H](O)c2ncc(C)cn2)nnc1-c1cncc(C)c1.

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

The InChIKey is ZOUBZGVLQDSSMR-JJMXQKMNSA-N. The full InChI is InChI=1S/2C24H26N6O5S/c2*1-15-8-17(12-25-9-15)24-29-28-21(30(24)22-19(34-3)6-5-7-20(22)35-4)14-36(32,33)13-18(31)23-26-10-16(2)11-27-23/h2*5-12,18,31H,13-14H2,1-4H3/t2*18-/m10/s1.

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

(1S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol;(1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol has a molecular weight of 1021.15 g/mol, XLogP of 4.80, 18 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol;(1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol is sourced from PubChem (CID 162179136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).