(2R)-1-[(1S,2R)-2-[[4-(2-methoxy-6-methylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propoxy]propan-2-ol

C28H34N6O5S — CID 160688952

About (2R)-1-[(1S,2R)-2-[[4-(2-methoxy-6-methylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propoxy]propan-2-ol

(2R)-1-[(1S,2R)-2-[[4-(2-methoxy-6-methylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propoxy]propan-2-ol (PubChem CID 160688952) has the molecular formula C28H34N6O5S and a molecular weight of 566.68 g/mol. Its IUPAC name is (2R)-1-[(1S,2R)-2-[[4-(2-methoxy-6-methylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propoxy]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[(1S,2R)-2-[[4-(2-methoxy-6-methylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propoxy]propan-2-ol
• PubChem CID: 160688952
• Molecular Formula: C28H34N6O5S
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.23
• IUPAC Name: (2R)-1-[(1S,2R)-2-[[4-(2-methoxy-6-methylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propoxy]propan-2-ol
• SMILES: COc1cccc(C)c1-n1c(CS(=O)(=O)[C@H](C)[C@@H](OC[C@@H](C)O)c2ncc(C)cn2)nnc1-c1cncc(C)c1
• InChI: InChI=1S/C28H34N6O5S/c1-17-10-22(14-29-11-17)28-33-32-24(34(28)25-19(3)8-7-9-23(25)38-6)16-40(36,37)21(5)26(39-15-20(4)35)27-30-12-18(2)13-31-27/h7-14,20-21,26,35H,15-16H2,1-6H3/t20-,21-,26-/m1/s1
• InChIKey: AIFGFADBCVGSDF-IPVFLDMMSA-N
• XLogP: 3.50
• TPSA: 142.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[(1S,2R)-2-[[4-(2-methoxy-6-methylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propoxy]propan-2-ol (CID 160688952) is (2R)-1-[(1S,2R)-2-[[4-(2-methoxy-6-methylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propoxy]propan-2-ol.

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

The canonical SMILES for (2R)-1-[(1S,2R)-2-[[4-(2-methoxy-6-methylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propoxy]propan-2-ol is COc1cccc(C)c1-n1c(CS(=O)(=O)[C@H](C)[C@@H](OC[C@@H](C)O)c2ncc(C)cn2)nnc1-c1cncc(C)c1.

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

The InChIKey is AIFGFADBCVGSDF-IPVFLDMMSA-N. The full InChI is InChI=1S/C28H34N6O5S/c1-17-10-22(14-29-11-17)28-33-32-24(34(28)25-19(3)8-7-9-23(25)38-6)16-40(36,37)21(5)26(39-15-20(4)35)27-30-12-18(2)13-31-27/h7-14,20-21,26,35H,15-16H2,1-6H3/t20-,21-,26-/m1/s1.

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

(2R)-1-[(1S,2R)-2-[[4-(2-methoxy-6-methylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propoxy]propan-2-ol has a molecular weight of 566.68 g/mol, XLogP of 3.50, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(1S,2R)-2-[[4-(2-methoxy-6-methylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propoxy]propan-2-ol is sourced from PubChem (CID 160688952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).