2-fluoro-4-[1-[3-hydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazol-4-yl]-5-methylbenzonitrile

C26H23FN8O3S — CID 142552640

About 2-fluoro-4-[1-[3-hydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazol-4-yl]-5-methylbenzonitrile

2-fluoro-4-[1-[3-hydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazol-4-yl]-5-methylbenzonitrile (PubChem CID 142552640) has the molecular formula C26H23FN8O3S and a molecular weight of 546.59 g/mol. Its IUPAC name is 2-fluoro-4-[1-[3-hydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazol-4-yl]-5-methylbenzonitrile.

Molecular Properties

• Compound Name: 2-fluoro-4-[1-[3-hydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazol-4-yl]-5-methylbenzonitrile
• PubChem CID: 142552640
• Molecular Formula: C26H23FN8O3S
• Molecular Weight: 546.59 g/mol
• Exact Mass: 546.16
• IUPAC Name: 2-fluoro-4-[1-[3-hydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazol-4-yl]-5-methylbenzonitrile
• SMILES: Cc1nc2ccc(-n3ncnc3C3CC(n4cc(-c5cc(F)c(C#N)cc5C)nn4)C(O)C(CO)O3)cc2s1
• InChI: InChI=1S/C26H23FN8O3S/c1-13-5-15(9-28)18(27)7-17(13)20-10-34(33-32-20)21-8-22(38-23(11-36)25(21)37)26-29-12-30-35(26)16-3-4-19-24(6-16)39-14(2)31-19/h3-7,10,12,21-23,25,36-37H,8,11H2,1-2H3
• InChIKey: DFAFROCOZKAYPN-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 147.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.59
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[1-[3-hydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazol-4-yl]-5-methylbenzonitrile?

The IUPAC name of 2-fluoro-4-[1-[3-hydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazol-4-yl]-5-methylbenzonitrile (CID 142552640) is 2-fluoro-4-[1-[3-hydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazol-4-yl]-5-methylbenzonitrile.

What is the SMILES notation for 2-fluoro-4-[1-[3-hydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazol-4-yl]-5-methylbenzonitrile?

The canonical SMILES for 2-fluoro-4-[1-[3-hydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazol-4-yl]-5-methylbenzonitrile is Cc1nc2ccc(-n3ncnc3C3CC(n4cc(-c5cc(F)c(C#N)cc5C)nn4)C(O)C(CO)O3)cc2s1.

What is the InChIKey of 2-fluoro-4-[1-[3-hydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazol-4-yl]-5-methylbenzonitrile?

The InChIKey is DFAFROCOZKAYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN8O3S/c1-13-5-15(9-28)18(27)7-17(13)20-10-34(33-32-20)21-8-22(38-23(11-36)25(21)37)26-29-12-30-35(26)16-3-4-19-24(6-16)39-14(2)31-19/h3-7,10,12,21-23,25,36-37H,8,11H2,1-2H3.

What are the key properties of 2-fluoro-4-[1-[3-hydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazol-4-yl]-5-methylbenzonitrile?

2-fluoro-4-[1-[3-hydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazol-4-yl]-5-methylbenzonitrile has a molecular weight of 546.59 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[1-[3-hydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazol-4-yl]-5-methylbenzonitrile is sourced from PubChem (CID 142552640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).