5-[(E)-3-bromoprop-2-enoxy]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

C26H22BrCl2F3N6O4 — CID 156682872

About 5-[(E)-3-bromoprop-2-enoxy]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

5-[(E)-3-bromoprop-2-enoxy]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 156682872) has the molecular formula C26H22BrCl2F3N6O4 and a molecular weight of 690.30 g/mol. Its IUPAC name is 5-[(E)-3-bromoprop-2-enoxy]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

Molecular Properties

• Compound Name: 5-[(E)-3-bromoprop-2-enoxy]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• PubChem CID: 156682872
• Molecular Formula: C26H22BrCl2F3N6O4
• Molecular Weight: 690.30 g/mol
• Exact Mass: 688.02
• IUPAC Name: 5-[(E)-3-bromoprop-2-enoxy]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• SMILES: Cc1nc(C2OC(CO)C(O)C(n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2OC/C=C/Br)n(-c2cc(Cl)ccc2Cl)n1
• InChI: InChI=1S/C26H22BrCl2F3N6O4/c1-12-33-26(38(35-12)19-9-14(28)3-4-15(19)29)25-24(41-6-2-5-27)22(23(40)20(11-39)42-25)37-10-18(34-36-37)13-7-16(30)21(32)17(31)8-13/h2-5,7-10,20,22-25,39-40H,6,11H2,1H3/b5-2+
• InChIKey: NQBWOBCXLSCAGG-GORDUTHDSA-N
• XLogP: 4.89
• TPSA: 120.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.30
LogP ≤ 5	4.89
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 5-[(E)-3-bromoprop-2-enoxy]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The IUPAC name of 5-[(E)-3-bromoprop-2-enoxy]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 156682872) is 5-[(E)-3-bromoprop-2-enoxy]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

What is the SMILES notation for 5-[(E)-3-bromoprop-2-enoxy]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The canonical SMILES for 5-[(E)-3-bromoprop-2-enoxy]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is Cc1nc(C2OC(CO)C(O)C(n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2OC/C=C/Br)n(-c2cc(Cl)ccc2Cl)n1.

What is the InChIKey of 5-[(E)-3-bromoprop-2-enoxy]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The InChIKey is NQBWOBCXLSCAGG-GORDUTHDSA-N. The full InChI is InChI=1S/C26H22BrCl2F3N6O4/c1-12-33-26(38(35-12)19-9-14(28)3-4-15(19)29)25-24(41-6-2-5-27)22(23(40)20(11-39)42-25)37-10-18(34-36-37)13-7-16(30)21(32)17(31)8-13/h2-5,7-10,20,22-25,39-40H,6,11H2,1H3/b5-2+.

What are the key properties of 5-[(E)-3-bromoprop-2-enoxy]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

5-[(E)-3-bromoprop-2-enoxy]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 690.30 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-3-bromoprop-2-enoxy]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 156682872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).