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

C48H52N12O12S2 — CID 157107409

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

(1S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol;(1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol (PubChem CID 157107409) has the molecular formula C48H52N12O12S2 and a molecular weight of 1053.15 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-(5-methylpyrimidin-2-yl)ethanol;(1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-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-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol;(1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol
• PubChem CID: 157107409
• Molecular Formula: C48H52N12O12S2
• Molecular Weight: 1053.15 g/mol
• Exact Mass: 1052.33
• IUPAC Name: (1S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol;(1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol
• SMILES: COc1cccc(-c2nnc(CS(=O)(=O)C[C@@H](O)c3ncc(C)cn3)n2-c2c(OC)cccc2OC)n1.COc1cccc(-c2nnc(CS(=O)(=O)C[C@H](O)c3ncc(C)cn3)n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/2C24H26N6O6S/c2*1-15-11-25-23(26-12-15)17(31)13-37(32,33)14-20-28-29-24(16-7-5-10-21(27-16)36-4)30(20)22-18(34-2)8-6-9-19(22)35-3/h2*5-12,17,31H,13-14H2,1-4H3/t2*17-/m10/s1
• InChIKey: AGLMQSXOONQUAI-QAOGLABXSA-N
• XLogP: 4.20
• TPSA: 302.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1053.15
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

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-(5-methylpyrimidin-2-yl)ethanol;(1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-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-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol;(1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol (CID 157107409) is (1S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol;(1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-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-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol;(1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-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-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol;(1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol is COc1cccc(-c2nnc(CS(=O)(=O)C[C@@H](O)c3ncc(C)cn3)n2-c2c(OC)cccc2OC)n1.COc1cccc(-c2nnc(CS(=O)(=O)C[C@H](O)c3ncc(C)cn3)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-(5-methylpyrimidin-2-yl)ethanol;(1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol?

The InChIKey is AGLMQSXOONQUAI-QAOGLABXSA-N. The full InChI is InChI=1S/2C24H26N6O6S/c2*1-15-11-25-23(26-12-15)17(31)13-37(32,33)14-20-28-29-24(16-7-5-10-21(27-16)36-4)30(20)22-18(34-2)8-6-9-19(22)35-3/h2*5-12,17,31H,13-14H2,1-4H3/t2*17-/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-(5-methylpyrimidin-2-yl)ethanol;(1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol?

(1S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol;(1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol has a molecular weight of 1053.15 g/mol, XLogP of 4.20, 20 rotatable bonds, 2 hydrogen bond donors, and 24 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-(5-methylpyrimidin-2-yl)ethanol;(1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol is sourced from PubChem (CID 157107409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).