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

C24H19BrClF5N6O3 — CID 142552390

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

4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)oxan-3-ol (PubChem CID 142552390) has the molecular formula C24H19BrClF5N6O3 and a molecular weight of 649.80 g/mol. Its IUPAC name is 4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)oxan-3-ol.

Molecular Properties

• Compound Name: 4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)oxan-3-ol
• PubChem CID: 142552390
• Molecular Formula: C24H19BrClF5N6O3
• Molecular Weight: 649.80 g/mol
• Exact Mass: 648.03
• IUPAC Name: 4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)oxan-3-ol
• SMILES: Cc1nc(C2CC(n3cc(-c4cc(F)c(Br)c(F)c4)nn3)C(O)C(CO)O2)n(-c2cc(Cl)ccc2C(F)(F)F)n1
• InChI: InChI=1S/C24H19BrClF5N6O3/c1-10-32-23(37(34-10)17-6-12(26)2-3-13(17)24(29,30)31)19-7-18(22(39)20(9-38)40-19)36-8-16(33-35-36)11-4-14(27)21(25)15(28)5-11/h2-6,8,18-20,22,38-39H,7,9H2,1H3
• InChIKey: AZANAJMBTOAIIY-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 111.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.80
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)oxan-3-ol?

The IUPAC name of 4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)oxan-3-ol (CID 142552390) is 4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)oxan-3-ol.

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

The canonical SMILES for 4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)oxan-3-ol is Cc1nc(C2CC(n3cc(-c4cc(F)c(Br)c(F)c4)nn3)C(O)C(CO)O2)n(-c2cc(Cl)ccc2C(F)(F)F)n1.

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

The InChIKey is AZANAJMBTOAIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrClF5N6O3/c1-10-32-23(37(34-10)17-6-12(26)2-3-13(17)24(29,30)31)19-7-18(22(39)20(9-38)40-19)36-8-16(33-35-36)11-4-14(27)21(25)15(28)5-11/h2-6,8,18-20,22,38-39H,7,9H2,1H3.

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

4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)oxan-3-ol has a molecular weight of 649.80 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)oxan-3-ol is sourced from PubChem (CID 142552390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).