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

C25H26BrN5O5S — CID 146945553

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

(1R,2S)-1-(5-bromo-6-methyl-2-pyridinyl)-2-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol (PubChem CID 146945553) has the molecular formula C25H26BrN5O5S and a molecular weight of 588.48 g/mol. Its IUPAC name is (1R,2S)-1-(5-bromo-6-methyl-2-pyridinyl)-2-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol.

Molecular Properties

• Compound Name: (1R,2S)-1-(5-bromo-6-methyl-2-pyridinyl)-2-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol
• PubChem CID: 146945553
• Molecular Formula: C25H26BrN5O5S
• Molecular Weight: 588.48 g/mol
• Exact Mass: 587.08
• IUPAC Name: (1R,2S)-1-(5-bromo-6-methyl-2-pyridinyl)-2-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol
• SMILES: COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](O)c2ccc(Br)c(C)n2)nnc1-c1cccnc1
• InChI: InChI=1S/C25H26BrN5O5S/c1-15-18(26)10-11-19(28-15)24(32)16(2)37(33,34)14-22-29-30-25(17-7-6-12-27-13-17)31(22)23-20(35-3)8-5-9-21(23)36-4/h5-13,16,24,32H,14H2,1-4H3/t16-,24-/m0/s1
• InChIKey: AHSNJPJJHVCULX-FYSMJZIKSA-N
• XLogP: 3.85
• TPSA: 129.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.48
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(5-bromo-6-methyl-2-pyridinyl)-2-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol?

The IUPAC name of (1R,2S)-1-(5-bromo-6-methyl-2-pyridinyl)-2-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol (CID 146945553) is (1R,2S)-1-(5-bromo-6-methyl-2-pyridinyl)-2-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol.

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

The canonical SMILES for (1R,2S)-1-(5-bromo-6-methyl-2-pyridinyl)-2-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol is COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](O)c2ccc(Br)c(C)n2)nnc1-c1cccnc1.

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

The InChIKey is AHSNJPJJHVCULX-FYSMJZIKSA-N. The full InChI is InChI=1S/C25H26BrN5O5S/c1-15-18(26)10-11-19(28-15)24(32)16(2)37(33,34)14-22-29-30-25(17-7-6-12-27-13-17)31(22)23-20(35-3)8-5-9-21(23)36-4/h5-13,16,24,32H,14H2,1-4H3/t16-,24-/m0/s1.

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

(1R,2S)-1-(5-bromo-6-methyl-2-pyridinyl)-2-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol has a molecular weight of 588.48 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-(5-bromo-6-methyl-2-pyridinyl)-2-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol is sourced from PubChem (CID 146945553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).