1-(2,3-dichlorophenyl)-3-methyl-5-[2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1,2,4-triazole

C30H23Cl2F3N6O3 — CID 142561547

About 1-(2,3-dichlorophenyl)-3-methyl-5-[2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1,2,4-triazole

1-(2,3-dichlorophenyl)-3-methyl-5-[2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1,2,4-triazole (PubChem CID 142561547) has the molecular formula C30H23Cl2F3N6O3 and a molecular weight of 643.45 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-3-methyl-5-[2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1,2,4-triazole.

Molecular Properties

• Compound Name: 1-(2,3-dichlorophenyl)-3-methyl-5-[2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1,2,4-triazole
• PubChem CID: 142561547
• Molecular Formula: C30H23Cl2F3N6O3
• Molecular Weight: 643.45 g/mol
• Exact Mass: 642.12
• IUPAC Name: 1-(2,3-dichlorophenyl)-3-methyl-5-[2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1,2,4-triazole
• SMILES: Cc1nc(C2CC(n3cc(-c4cc(F)c(F)c(F)c4)nn3)C3OC(c4ccccc4)OCC3O2)n(-c2cccc(Cl)c2Cl)n1
• InChI: InChI=1S/C30H23Cl2F3N6O3/c1-15-36-29(41(38-15)22-9-5-8-18(31)26(22)32)24-12-23(28-25(43-24)14-42-30(44-28)16-6-3-2-4-7-16)40-13-21(37-39-40)17-10-19(33)27(35)20(34)11-17/h2-11,13,23-25,28,30H,12,14H2,1H3
• InChIKey: ITHBOOMFZCTNHX-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 89.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.45
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
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 1-(2,3-dichlorophenyl)-3-methyl-5-[2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1,2,4-triazole?

The IUPAC name of 1-(2,3-dichlorophenyl)-3-methyl-5-[2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1,2,4-triazole (CID 142561547) is 1-(2,3-dichlorophenyl)-3-methyl-5-[2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1,2,4-triazole.

What is the SMILES notation for 1-(2,3-dichlorophenyl)-3-methyl-5-[2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1,2,4-triazole?

The canonical SMILES for 1-(2,3-dichlorophenyl)-3-methyl-5-[2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1,2,4-triazole is Cc1nc(C2CC(n3cc(-c4cc(F)c(F)c(F)c4)nn3)C3OC(c4ccccc4)OCC3O2)n(-c2cccc(Cl)c2Cl)n1.

What is the InChIKey of 1-(2,3-dichlorophenyl)-3-methyl-5-[2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1,2,4-triazole?

The InChIKey is ITHBOOMFZCTNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Cl2F3N6O3/c1-15-36-29(41(38-15)22-9-5-8-18(31)26(22)32)24-12-23(28-25(43-24)14-42-30(44-28)16-6-3-2-4-7-16)40-13-21(37-39-40)17-10-19(33)27(35)20(34)11-17/h2-11,13,23-25,28,30H,12,14H2,1H3.

What are the key properties of 1-(2,3-dichlorophenyl)-3-methyl-5-[2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1,2,4-triazole?

1-(2,3-dichlorophenyl)-3-methyl-5-[2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1,2,4-triazole has a molecular weight of 643.45 g/mol, XLogP of 6.74, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dichlorophenyl)-3-methyl-5-[2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1,2,4-triazole is sourced from PubChem (CID 142561547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).