6-[2-(1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-fluoronaphthalen-2-yl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol

C28H24FN7O3S — CID 142552277

About 6-[2-(1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-fluoronaphthalen-2-yl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol

6-[2-(1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-fluoronaphthalen-2-yl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol (PubChem CID 142552277) has the molecular formula C28H24FN7O3S and a molecular weight of 557.61 g/mol. Its IUPAC name is 6-[2-(1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-fluoronaphthalen-2-yl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol.

Molecular Properties

• Compound Name: 6-[2-(1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-fluoronaphthalen-2-yl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol
• PubChem CID: 142552277
• Molecular Formula: C28H24FN7O3S
• Molecular Weight: 557.61 g/mol
• Exact Mass: 557.16
• IUPAC Name: 6-[2-(1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-fluoronaphthalen-2-yl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol
• SMILES: Cc1nc(C2CC(n3cc(-c4cc(F)c5ccccc5c4)nn3)C(O)C(CO)O2)n(-c2ccc3ncsc3c2)n1
• InChI: InChI=1S/C28H24FN7O3S/c1-15-31-28(36(33-15)18-6-7-21-26(10-18)40-14-30-21)24-11-23(27(38)25(13-37)39-24)35-12-22(32-34-35)17-8-16-4-2-3-5-19(16)20(29)9-17/h2-10,12,14,23-25,27,37-38H,11,13H2,1H3
• InChIKey: UKKYBYODEHQNIV-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 124.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.61
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 6-[2-(1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-fluoronaphthalen-2-yl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol (CID 142552277) is 6-[2-(1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-fluoronaphthalen-2-yl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol.

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

The canonical SMILES for 6-[2-(1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-fluoronaphthalen-2-yl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol is Cc1nc(C2CC(n3cc(-c4cc(F)c5ccccc5c4)nn3)C(O)C(CO)O2)n(-c2ccc3ncsc3c2)n1.

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

The InChIKey is UKKYBYODEHQNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN7O3S/c1-15-31-28(36(33-15)18-6-7-21-26(10-18)40-14-30-21)24-11-23(27(38)25(13-37)39-24)35-12-22(32-34-35)17-8-16-4-2-3-5-19(16)20(29)9-17/h2-10,12,14,23-25,27,37-38H,11,13H2,1H3.

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

6-[2-(1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-fluoronaphthalen-2-yl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol has a molecular weight of 557.61 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-fluoronaphthalen-2-yl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol is sourced from PubChem (CID 142552277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).