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

C21H18F3N3O3 — CID 138555116

IUPAC1-(2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)-4-(3,4,5-trifluorophenyl)triazole
SMILESFc1cc(-c2cn(C3CCOC4COC(c5ccccc5)OC43)nn2)cc(F)c1F
InChIInChI=1S/C21H18F3N3O3/c22-14-8-13(9-15(23)19(14)24)16-10-27(26-25-16)17-6-7-28-18-11-29-21(30-20(17)18)12-4-2-1-3-5-12/h1-5,8-10,17-18,20-21H,6-7,11H2
InChIKeyTVMPLTGNYSGOFT-UHFFFAOYSA-N
MW417.39 g/mol
LogP3.81
Rot. Bonds3

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

1-(2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)-4-(3,4,5-trifluorophenyl)triazole (PubChem CID 138555116) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is 1-(2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)-4-(3,4,5-trifluorophenyl)triazole.

Molecular Properties

Compound Name1-(2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)-4-(3,4,5-trifluorophenyl)triazole
PubChem CID138555116
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name1-(2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)-4-(3,4,5-trifluorophenyl)triazole
SMILESFc1cc(-c2cn(C3CCOC4COC(c5ccccc5)OC43)nn2)cc(F)c1F
InChIInChI=1S/C21H18F3N3O3/c22-14-8-13(9-15(23)19(14)24)16-10-27(26-25-16)17-6-7-28-18-11-29-21(30-20(17)18)12-4-2-1-3-5-12/h1-5,8-10,17-18,20-21H,6-7,11H2
InChIKeyTVMPLTGNYSGOFT-UHFFFAOYSA-N
XLogP3.81
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)-4-(3,4,5-trifluorophenyl)triazole?
The IUPAC name of 1-(2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)-4-(3,4,5-trifluorophenyl)triazole (CID 138555116) is 1-(2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)-4-(3,4,5-trifluorophenyl)triazole.
What is the SMILES notation for 1-(2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)-4-(3,4,5-trifluorophenyl)triazole?
The canonical SMILES for 1-(2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)-4-(3,4,5-trifluorophenyl)triazole is Fc1cc(-c2cn(C3CCOC4COC(c5ccccc5)OC43)nn2)cc(F)c1F.
What is the InChIKey of 1-(2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)-4-(3,4,5-trifluorophenyl)triazole?
The InChIKey is TVMPLTGNYSGOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c22-14-8-13(9-15(23)19(14)24)16-10-27(26-25-16)17-6-7-28-18-11-29-21(30-20(17)18)12-4-2-1-3-5-12/h1-5,8-10,17-18,20-21H,6-7,11H2.
What are the key properties of 1-(2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)-4-(3,4,5-trifluorophenyl)triazole?
1-(2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)-4-(3,4,5-trifluorophenyl)triazole has a molecular weight of 417.39 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)-4-(3,4,5-trifluorophenyl)triazole is sourced from PubChem (CID 138555116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).