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

C23H26N6O5S2 — CID 161499866

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

(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propan-1-ol (PubChem CID 161499866) has the molecular formula C23H26N6O5S2 and a molecular weight of 530.63 g/mol. Its IUPAC name is (1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propan-1-ol.

Molecular Properties

• Compound Name: (1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propan-1-ol
• PubChem CID: 161499866
• Molecular Formula: C23H26N6O5S2
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.14
• IUPAC Name: (1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propan-1-ol
• SMILES: COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](O)c2ncc(C)cn2)nnc1-c1nc(C)cs1
• InChI: InChI=1S/C23H26N6O5S2/c1-13-9-24-21(25-10-13)20(30)15(3)36(31,32)12-18-27-28-22(23-26-14(2)11-35-23)29(18)19-16(33-4)7-6-8-17(19)34-5/h6-11,15,20,30H,12H2,1-5H3/t15-,20-/m0/s1
• InChIKey: UCWSIDALJLURAM-YWZLYKJASA-N
• XLogP: 2.85
• TPSA: 142.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propan-1-ol (CID 161499866) is (1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propan-1-ol.

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

The canonical SMILES for (1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propan-1-ol is COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](O)c2ncc(C)cn2)nnc1-c1nc(C)cs1.

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

The InChIKey is UCWSIDALJLURAM-YWZLYKJASA-N. The full InChI is InChI=1S/C23H26N6O5S2/c1-13-9-24-21(25-10-13)20(30)15(3)36(31,32)12-18-27-28-22(23-26-14(2)11-35-23)29(18)19-16(33-4)7-6-8-17(19)34-5/h6-11,15,20,30H,12H2,1-5H3/t15-,20-/m0/s1.

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

(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propan-1-ol has a molecular weight of 530.63 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propan-1-ol is sourced from PubChem (CID 161499866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).