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

C24H25FN6O4S — CID 159174105

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

(1S,2S)-1-(5-fluoropyrimidin-2-yl)-2-[[4-(2-methoxy-6-methylphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol (PubChem CID 159174105) has the molecular formula C24H25FN6O4S and a molecular weight of 512.57 g/mol. Its IUPAC name is (1S,2S)-1-(5-fluoropyrimidin-2-yl)-2-[[4-(2-methoxy-6-methylphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol.

Molecular Properties

• Compound Name: (1S,2S)-1-(5-fluoropyrimidin-2-yl)-2-[[4-(2-methoxy-6-methylphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol
• PubChem CID: 159174105
• Molecular Formula: C24H25FN6O4S
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.16
• IUPAC Name: (1S,2S)-1-(5-fluoropyrimidin-2-yl)-2-[[4-(2-methoxy-6-methylphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol
• SMILES: COc1cccc(C)c1-n1c(CS(=O)(=O)[C@@H](C)[C@@H](O)c2ncc(F)cn2)nnc1-c1cccc(C)n1
• InChI: InChI=1S/C24H25FN6O4S/c1-14-7-5-10-19(35-4)21(14)31-20(29-30-24(31)18-9-6-8-15(2)28-18)13-36(33,34)16(3)22(32)23-26-11-17(25)12-27-23/h5-12,16,22,32H,13H2,1-4H3/t16-,22+/m0/s1
• InChIKey: LSAXUQMBGLTNOC-KSFYIVLOSA-N
• XLogP: 2.92
• TPSA: 132.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (1S,2S)-1-(5-fluoropyrimidin-2-yl)-2-[[4-(2-methoxy-6-methylphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol (CID 159174105) is (1S,2S)-1-(5-fluoropyrimidin-2-yl)-2-[[4-(2-methoxy-6-methylphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol.

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

The canonical SMILES for (1S,2S)-1-(5-fluoropyrimidin-2-yl)-2-[[4-(2-methoxy-6-methylphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol is COc1cccc(C)c1-n1c(CS(=O)(=O)[C@@H](C)[C@@H](O)c2ncc(F)cn2)nnc1-c1cccc(C)n1.

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

The InChIKey is LSAXUQMBGLTNOC-KSFYIVLOSA-N. The full InChI is InChI=1S/C24H25FN6O4S/c1-14-7-5-10-19(35-4)21(14)31-20(29-30-24(31)18-9-6-8-15(2)28-18)13-36(33,34)16(3)22(32)23-26-11-17(25)12-27-23/h5-12,16,22,32H,13H2,1-4H3/t16-,22+/m0/s1.

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

(1S,2S)-1-(5-fluoropyrimidin-2-yl)-2-[[4-(2-methoxy-6-methylphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol has a molecular weight of 512.57 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-1-(5-fluoropyrimidin-2-yl)-2-[[4-(2-methoxy-6-methylphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol is sourced from PubChem (CID 159174105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).