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

C24H24FN5O6S — CID 158101779

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

(1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoro-2-pyridinyl)ethanol (PubChem CID 158101779) has the molecular formula C24H24FN5O6S and a molecular weight of 529.55 g/mol. Its IUPAC name is (1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoro-2-pyridinyl)ethanol.

Molecular Properties

• Compound Name: (1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoro-2-pyridinyl)ethanol
• PubChem CID: 158101779
• Molecular Formula: C24H24FN5O6S
• Molecular Weight: 529.55 g/mol
• Exact Mass: 529.14
• IUPAC Name: (1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoro-2-pyridinyl)ethanol
• SMILES: COc1cccc(-c2nnc(CS(=O)(=O)C[C@H](O)c3ccc(F)cn3)n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C24H24FN5O6S/c1-34-19-7-5-8-20(35-2)23(19)30-21(28-29-24(30)17-6-4-9-22(27-17)36-3)14-37(32,33)13-18(31)16-11-10-15(25)12-26-16/h4-12,18,31H,13-14H2,1-3H3/t18-/m0/s1
• InChIKey: OQMPKXIKYGIRJC-SFHVURJKSA-N
• XLogP: 2.54
• TPSA: 138.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.55
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoro-2-pyridinyl)ethanol (CID 158101779) is (1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoro-2-pyridinyl)ethanol.

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

The canonical SMILES for (1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoro-2-pyridinyl)ethanol is COc1cccc(-c2nnc(CS(=O)(=O)C[C@H](O)c3ccc(F)cn3)n2-c2c(OC)cccc2OC)n1.

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

The InChIKey is OQMPKXIKYGIRJC-SFHVURJKSA-N. The full InChI is InChI=1S/C24H24FN5O6S/c1-34-19-7-5-8-20(35-2)23(19)30-21(28-29-24(30)17-6-4-9-22(27-17)36-3)14-37(32,33)13-18(31)16-11-10-15(25)12-26-16/h4-12,18,31H,13-14H2,1-3H3/t18-/m0/s1.

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

(1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoro-2-pyridinyl)ethanol has a molecular weight of 529.55 g/mol, XLogP of 2.54, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoro-2-pyridinyl)ethanol is sourced from PubChem (CID 158101779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).