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

C26H22BrF4N7O3S — CID 142552545

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

4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[5-methyl-2-[2-methyl-5-(trifluoromethyl)-1,3-benzothiazol-6-yl]-1,2,4-triazol-3-yl]oxan-3-ol (PubChem CID 142552545) has the molecular formula C26H22BrF4N7O3S and a molecular weight of 668.47 g/mol. Its IUPAC name is 4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[5-methyl-2-[2-methyl-5-(trifluoromethyl)-1,3-benzothiazol-6-yl]-1,2,4-triazol-3-yl]oxan-3-ol.

Molecular Properties

• Compound Name: 4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[5-methyl-2-[2-methyl-5-(trifluoromethyl)-1,3-benzothiazol-6-yl]-1,2,4-triazol-3-yl]oxan-3-ol
• PubChem CID: 142552545
• Molecular Formula: C26H22BrF4N7O3S
• Molecular Weight: 668.47 g/mol
• Exact Mass: 667.06
• IUPAC Name: 4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[5-methyl-2-[2-methyl-5-(trifluoromethyl)-1,3-benzothiazol-6-yl]-1,2,4-triazol-3-yl]oxan-3-ol
• SMILES: Cc1nc(C2CC(n3cc(-c4ccc(Br)c(F)c4)nn3)C(O)C(CO)O2)n(-c2cc3sc(C)nc3cc2C(F)(F)F)n1
• InChI: InChI=1S/C26H22BrF4N7O3S/c1-11-32-25(38(35-11)19-8-23-17(33-12(2)42-23)6-14(19)26(29,30)31)21-7-20(24(40)22(10-39)41-21)37-9-18(34-36-37)13-3-4-15(27)16(28)5-13/h3-6,8-9,20-22,24,39-40H,7,10H2,1-2H3
• InChIKey: GVWBBZOMJDSARL-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 124.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	668.47
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[5-methyl-2-[2-methyl-5-(trifluoromethyl)-1,3-benzothiazol-6-yl]-1,2,4-triazol-3-yl]oxan-3-ol (CID 142552545) is 4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[5-methyl-2-[2-methyl-5-(trifluoromethyl)-1,3-benzothiazol-6-yl]-1,2,4-triazol-3-yl]oxan-3-ol.

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

The canonical SMILES for 4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[5-methyl-2-[2-methyl-5-(trifluoromethyl)-1,3-benzothiazol-6-yl]-1,2,4-triazol-3-yl]oxan-3-ol is Cc1nc(C2CC(n3cc(-c4ccc(Br)c(F)c4)nn3)C(O)C(CO)O2)n(-c2cc3sc(C)nc3cc2C(F)(F)F)n1.

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

The InChIKey is GVWBBZOMJDSARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrF4N7O3S/c1-11-32-25(38(35-11)19-8-23-17(33-12(2)42-23)6-14(19)26(29,30)31)21-7-20(24(40)22(10-39)41-21)37-9-18(34-36-37)13-3-4-15(27)16(28)5-13/h3-6,8-9,20-22,24,39-40H,7,10H2,1-2H3.

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

4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[5-methyl-2-[2-methyl-5-(trifluoromethyl)-1,3-benzothiazol-6-yl]-1,2,4-triazol-3-yl]oxan-3-ol has a molecular weight of 668.47 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[5-methyl-2-[2-methyl-5-(trifluoromethyl)-1,3-benzothiazol-6-yl]-1,2,4-triazol-3-yl]oxan-3-ol is sourced from PubChem (CID 142552545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).