5-[[4-methyl-2-(4-phenoxyphenyl)-1,3-dioxan-2-yl]methyl]-1H-1,2,4-triazole

C20H21N3O3 — CID 67855929

IUPAC5-[[4-methyl-2-(4-phenoxyphenyl)-1,3-dioxan-2-yl]methyl]-1H-1,2,4-triazole
SMILESCC1CCOC(Cc2ncn[nH]2)(c2ccc(Oc3ccccc3)cc2)O1
InChIInChI=1S/C20H21N3O3/c1-15-11-12-24-20(26-15,13-19-21-14-22-23-19)16-7-9-18(10-8-16)25-17-5-3-2-4-6-17/h2-10,14-15H,11-13H2,1H3,(H,21,22,23)
InChIKeyXZSQIUNSNBBFEM-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.82
Rot. Bonds5

About 5-[[4-methyl-2-(4-phenoxyphenyl)-1,3-dioxan-2-yl]methyl]-1H-1,2,4-triazole

5-[[4-methyl-2-(4-phenoxyphenyl)-1,3-dioxan-2-yl]methyl]-1H-1,2,4-triazole (PubChem CID 67855929) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 5-[[4-methyl-2-(4-phenoxyphenyl)-1,3-dioxan-2-yl]methyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[[4-methyl-2-(4-phenoxyphenyl)-1,3-dioxan-2-yl]methyl]-1H-1,2,4-triazole
PubChem CID67855929
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name5-[[4-methyl-2-(4-phenoxyphenyl)-1,3-dioxan-2-yl]methyl]-1H-1,2,4-triazole
SMILESCC1CCOC(Cc2ncn[nH]2)(c2ccc(Oc3ccccc3)cc2)O1
InChIInChI=1S/C20H21N3O3/c1-15-11-12-24-20(26-15,13-19-21-14-22-23-19)16-7-9-18(10-8-16)25-17-5-3-2-4-6-17/h2-10,14-15H,11-13H2,1H3,(H,21,22,23)
InChIKeyXZSQIUNSNBBFEM-UHFFFAOYSA-N
XLogP3.82
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-methyl-2-(4-phenoxyphenyl)-1,3-dioxan-2-yl]methyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[[4-methyl-2-(4-phenoxyphenyl)-1,3-dioxan-2-yl]methyl]-1H-1,2,4-triazole (CID 67855929) is 5-[[4-methyl-2-(4-phenoxyphenyl)-1,3-dioxan-2-yl]methyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[[4-methyl-2-(4-phenoxyphenyl)-1,3-dioxan-2-yl]methyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[[4-methyl-2-(4-phenoxyphenyl)-1,3-dioxan-2-yl]methyl]-1H-1,2,4-triazole is CC1CCOC(Cc2ncn[nH]2)(c2ccc(Oc3ccccc3)cc2)O1.
What is the InChIKey of 5-[[4-methyl-2-(4-phenoxyphenyl)-1,3-dioxan-2-yl]methyl]-1H-1,2,4-triazole?
The InChIKey is XZSQIUNSNBBFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-15-11-12-24-20(26-15,13-19-21-14-22-23-19)16-7-9-18(10-8-16)25-17-5-3-2-4-6-17/h2-10,14-15H,11-13H2,1H3,(H,21,22,23).
What are the key properties of 5-[[4-methyl-2-(4-phenoxyphenyl)-1,3-dioxan-2-yl]methyl]-1H-1,2,4-triazole?
5-[[4-methyl-2-(4-phenoxyphenyl)-1,3-dioxan-2-yl]methyl]-1H-1,2,4-triazole has a molecular weight of 351.41 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-methyl-2-(4-phenoxyphenyl)-1,3-dioxan-2-yl]methyl]-1H-1,2,4-triazole is sourced from PubChem (CID 67855929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).