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

C₅₀H₅₀F₂N₈O₁₂S₂ — CID 161170458

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

(1S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(4-fluorophenyl)ethanol;(1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(4-fluorophenyl)ethanol (PubChem CID 161170458) has the molecular formula C₅₀H₅₀F₂N₈O₁₂S₂ and a molecular weight of 1057.12 g/mol. Its IUPAC name is (1S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(4-fluorophenyl)ethanol;(1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(4-fluorophenyl)ethanol.

Molecular Properties

• Compound Name: (1S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(4-fluorophenyl)ethanol;(1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(4-fluorophenyl)ethanol
• PubChem CID: 161170458
• Molecular Formula: C₅₀H₅₀F₂N₈O₁₂S₂
• Molecular Weight: 1057.12 g/mol
• Exact Mass: 1056.30
• IUPAC Name: (1S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(4-fluorophenyl)ethanol;(1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(4-fluorophenyl)ethanol
• SMILES: COc1cccc(-c2nnc(CS(=O)(=O)C[C@@H](O)c3ccc(F)cc3)n2-c2c(OC)cccc2OC)n1.COc1cccc(-c2nnc(CS(=O)(=O)C[C@H](O)c3ccc(F)cc3)n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/2C25H25FN4O6S/c2*1-34-20-7-5-8-21(35-2)24(20)30-22(28-29-25(30)18-6-4-9-23(27-18)36-3)15-37(32,33)14-19(31)16-10-12-17(26)13-11-16/h2*4-13,19,31H,14-15H2,1-3H3/t2*19-/m10/s1
• InChIKey: URCMTTKZTNLBET-OYPHMNEHSA-N
• XLogP: 6.29
• TPSA: 251.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.12
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

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

The IUPAC name of (1S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(4-fluorophenyl)ethanol;(1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(4-fluorophenyl)ethanol (CID 161170458) is (1S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(4-fluorophenyl)ethanol;(1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(4-fluorophenyl)ethanol.

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

The canonical SMILES for (1S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(4-fluorophenyl)ethanol;(1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(4-fluorophenyl)ethanol is COc1cccc(-c2nnc(CS(=O)(=O)C[C@@H](O)c3ccc(F)cc3)n2-c2c(OC)cccc2OC)n1.COc1cccc(-c2nnc(CS(=O)(=O)C[C@H](O)c3ccc(F)cc3)n2-c2c(OC)cccc2OC)n1.

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

The InChIKey is URCMTTKZTNLBET-OYPHMNEHSA-N. The full InChI is InChI=1S/2C25H25FN4O6S/c2*1-34-20-7-5-8-21(35-2)24(20)30-22(28-29-25(30)18-6-4-9-23(27-18)36-3)15-37(32,33)14-19(31)16-10-12-17(26)13-11-16/h2*4-13,19,31H,14-15H2,1-3H3/t2*19-/m10/s1.

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

(1S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(4-fluorophenyl)ethanol;(1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(4-fluorophenyl)ethanol has a molecular weight of 1057.12 g/mol, XLogP of 6.29, 20 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(4-fluorophenyl)ethanol;(1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(4-fluorophenyl)ethanol is sourced from PubChem (CID 161170458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161170458 — identifiers, structure, computed properties (public domain)

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