[1-[3-[4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate

C31H32N4O6S — CID 4125655

About [1-[3-[4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate

[1-[3-[4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate (PubChem CID 4125655) has the molecular formula C31H32N4O6S and a molecular weight of 588.69 g/mol. Its IUPAC name is [1-[3-[4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [1-[3-[4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
• PubChem CID: 4125655
• Molecular Formula: C31H32N4O6S
• Molecular Weight: 588.69 g/mol
• Exact Mass: 588.20
• IUPAC Name: [1-[3-[4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
• SMILES: CC(=O)OC(C)C(=O)Nc1cccc(C2OC(CSc3ncn[nH]3)C(c3ccccc3)C(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C31H32N4O6S/c1-19(39-20(2)37)29(38)34-25-10-6-9-24(15-25)30-40-26(17-42-31-32-18-33-35-31)27(22-7-4-3-5-8-22)28(41-30)23-13-11-21(16-36)12-14-23/h3-15,18-19,26-28,30,36H,16-17H2,1-2H3,(H,34,38)(H,32,33,35)
• InChIKey: YBKPWQRPRWIGBT-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 135.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.69
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?

The IUPAC name of [1-[3-[4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate (CID 4125655) is [1-[3-[4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate.

What is the SMILES notation for [1-[3-[4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?

The canonical SMILES for [1-[3-[4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate is CC(=O)OC(C)C(=O)Nc1cccc(C2OC(CSc3ncn[nH]3)C(c3ccccc3)C(c3ccc(CO)cc3)O2)c1.

What is the InChIKey of [1-[3-[4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?

The InChIKey is YBKPWQRPRWIGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O6S/c1-19(39-20(2)37)29(38)34-25-10-6-9-24(15-25)30-40-26(17-42-31-32-18-33-35-31)27(22-7-4-3-5-8-22)28(41-30)23-13-11-21(16-36)12-14-23/h3-15,18-19,26-28,30,36H,16-17H2,1-2H3,(H,34,38)(H,32,33,35).

What are the key properties of [1-[3-[4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?

[1-[3-[4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate has a molecular weight of 588.69 g/mol, XLogP of 4.92, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 4125655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).