4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-6-[2-(6-chloroquinolin-8-yl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)oxan-3-ol

C26H21BrClF2N7O3 — CID 142552506

About 4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-6-[2-(6-chloroquinolin-8-yl)-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-(6-chloroquinolin-8-yl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)oxan-3-ol (PubChem CID 142552506) has the molecular formula C26H21BrClF2N7O3 and a molecular weight of 632.85 g/mol. Its IUPAC name is 4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-6-[2-(6-chloroquinolin-8-yl)-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-(6-chloroquinolin-8-yl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)oxan-3-ol
• PubChem CID: 142552506
• Molecular Formula: C26H21BrClF2N7O3
• Molecular Weight: 632.85 g/mol
• Exact Mass: 631.05
• IUPAC Name: 4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-6-[2-(6-chloroquinolin-8-yl)-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)cc3cccnc23)n1
• InChI: InChI=1S/C26H21BrClF2N7O3/c1-12-32-26(37(34-12)19-8-15(28)5-13-3-2-4-31-24(13)19)21-9-20(25(39)22(11-38)40-21)36-10-18(33-35-36)14-6-16(29)23(27)17(30)7-14/h2-8,10,20-22,25,38-39H,9,11H2,1H3
• InChIKey: KUUNPKJOIQSEFA-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 124.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.85
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(6-chloroquinolin-8-yl)-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-(6-chloroquinolin-8-yl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)oxan-3-ol (CID 142552506) is 4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-6-[2-(6-chloroquinolin-8-yl)-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-(6-chloroquinolin-8-yl)-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-(6-chloroquinolin-8-yl)-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)cc3cccnc23)n1.

What is the InChIKey of 4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-6-[2-(6-chloroquinolin-8-yl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)oxan-3-ol?

The InChIKey is KUUNPKJOIQSEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrClF2N7O3/c1-12-32-26(37(34-12)19-8-15(28)5-13-3-2-4-31-24(13)19)21-9-20(25(39)22(11-38)40-21)36-10-18(33-35-36)14-6-16(29)23(27)17(30)7-14/h2-8,10,20-22,25,38-39H,9,11H2,1H3.

What are the key properties of 4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-6-[2-(6-chloroquinolin-8-yl)-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-(6-chloroquinolin-8-yl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)oxan-3-ol has a molecular weight of 632.85 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-6-[2-(6-chloroquinolin-8-yl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)oxan-3-ol is sourced from PubChem (CID 142552506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).