2-[5-[8-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-4-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]propan-2-ol

C35H33F2N7O4S — CID 142552404

About 2-[5-[8-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-4-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]propan-2-ol

2-[5-[8-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-4-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]propan-2-ol (PubChem CID 142552404) has the molecular formula C35H33F2N7O4S and a molecular weight of 685.76 g/mol. Its IUPAC name is 2-[5-[8-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-4-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[5-[8-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-4-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]propan-2-ol
• PubChem CID: 142552404
• Molecular Formula: C35H33F2N7O4S
• Molecular Weight: 685.76 g/mol
• Exact Mass: 685.23
• IUPAC Name: 2-[5-[8-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-4-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]propan-2-ol
• SMILES: Cc1nc2ccc(-n3c(C4CC(n5cc(-c6cc(F)c(C)c(F)c6)nn5)C5OC(c6ccccc6)OCC5O4)nnc3C(C)(C)O)cc2s1
• InChI: InChI=1S/C35H33F2N7O4S/c1-18-23(36)12-21(13-24(18)37)26-16-43(42-39-26)27-15-28(47-29-17-46-33(48-31(27)29)20-8-6-5-7-9-20)32-40-41-34(35(3,4)45)44(32)22-10-11-25-30(14-22)49-19(2)38-25/h5-14,16,27-29,31,33,45H,15,17H2,1-4H3
• InChIKey: NLGZOLYFUYVEOX-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 122.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	685.76
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[5-[8-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-4-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]propan-2-ol?

The IUPAC name of 2-[5-[8-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-4-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]propan-2-ol (CID 142552404) is 2-[5-[8-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-4-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]propan-2-ol.

What is the SMILES notation for 2-[5-[8-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-4-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]propan-2-ol?

The canonical SMILES for 2-[5-[8-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-4-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]propan-2-ol is Cc1nc2ccc(-n3c(C4CC(n5cc(-c6cc(F)c(C)c(F)c6)nn5)C5OC(c6ccccc6)OCC5O4)nnc3C(C)(C)O)cc2s1.

What is the InChIKey of 2-[5-[8-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-4-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]propan-2-ol?

The InChIKey is NLGZOLYFUYVEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F2N7O4S/c1-18-23(36)12-21(13-24(18)37)26-16-43(42-39-26)27-15-28(47-29-17-46-33(48-31(27)29)20-8-6-5-7-9-20)32-40-41-34(35(3,4)45)44(32)22-10-11-25-30(14-22)49-19(2)38-25/h5-14,16,27-29,31,33,45H,15,17H2,1-4H3.

What are the key properties of 2-[5-[8-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-4-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]propan-2-ol?

2-[5-[8-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-4-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]propan-2-ol has a molecular weight of 685.76 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[8-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-4-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]propan-2-ol is sourced from PubChem (CID 142552404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).