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

C25H19BrF5N7O3S — CID 142552618

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

4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[4-(2-methyl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]oxan-3-ol (PubChem CID 142552618) has the molecular formula C25H19BrF5N7O3S and a molecular weight of 672.43 g/mol. Its IUPAC name is 4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[4-(2-methyl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]oxan-3-ol.

Molecular Properties

• Compound Name: 4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[4-(2-methyl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]oxan-3-ol
• PubChem CID: 142552618
• Molecular Formula: C25H19BrF5N7O3S
• Molecular Weight: 672.43 g/mol
• Exact Mass: 671.04
• IUPAC Name: 4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[4-(2-methyl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]oxan-3-ol
• SMILES: Cc1nc2ccc(-n3c(C4CC(n5cc(-c6cc(F)c(Br)c(F)c6)nn5)C(O)C(CO)O4)nnc3C(F)(F)F)cc2s1
• InChI: InChI=1S/C25H19BrF5N7O3S/c1-10-32-15-3-2-12(6-20(15)42-10)38-23(34-35-24(38)25(29,30)31)18-7-17(22(40)19(9-39)41-18)37-8-16(33-36-37)11-4-13(27)21(26)14(28)5-11/h2-6,8,17-19,22,39-40H,7,9H2,1H3
• InChIKey: SFBQOATYHUBQGW-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 124.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.43
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[4-(2-methyl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]oxan-3-ol (CID 142552618) is 4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[4-(2-methyl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]oxan-3-ol.

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

The canonical SMILES for 4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[4-(2-methyl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]oxan-3-ol is Cc1nc2ccc(-n3c(C4CC(n5cc(-c6cc(F)c(Br)c(F)c6)nn5)C(O)C(CO)O4)nnc3C(F)(F)F)cc2s1.

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

The InChIKey is SFBQOATYHUBQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrF5N7O3S/c1-10-32-15-3-2-12(6-20(15)42-10)38-23(34-35-24(38)25(29,30)31)18-7-17(22(40)19(9-39)41-18)37-8-16(33-36-37)11-4-13(27)21(26)14(28)5-11/h2-6,8,17-19,22,39-40H,7,9H2,1H3.

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

4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[4-(2-methyl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]oxan-3-ol has a molecular weight of 672.43 g/mol, XLogP of 4.93, 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-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[4-(2-methyl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]oxan-3-ol is sourced from PubChem (CID 142552618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).