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

C20H21N3O3 — CID 67856595

IUPAC5-[[4-ethyl-2-(4-phenoxyphenyl)-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole
SMILESCCC1COC(Cc2ncn[nH]2)(c2ccc(Oc3ccccc3)cc2)O1
InChIInChI=1S/C20H21N3O3/c1-2-16-13-24-20(26-16,12-19-21-14-22-23-19)15-8-10-18(11-9-15)25-17-6-4-3-5-7-17/h3-11,14,16H,2,12-13H2,1H3,(H,21,22,23)
InChIKeyCCKHBCJQGCJPRH-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.82
Rot. Bonds6

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

5-[[4-ethyl-2-(4-phenoxyphenyl)-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole (PubChem CID 67856595) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 5-[[4-ethyl-2-(4-phenoxyphenyl)-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[[4-ethyl-2-(4-phenoxyphenyl)-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole
PubChem CID67856595
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name5-[[4-ethyl-2-(4-phenoxyphenyl)-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole
SMILESCCC1COC(Cc2ncn[nH]2)(c2ccc(Oc3ccccc3)cc2)O1
InChIInChI=1S/C20H21N3O3/c1-2-16-13-24-20(26-16,12-19-21-14-22-23-19)15-8-10-18(11-9-15)25-17-6-4-3-5-7-17/h3-11,14,16H,2,12-13H2,1H3,(H,21,22,23)
InChIKeyCCKHBCJQGCJPRH-UHFFFAOYSA-N
XLogP3.82
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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-ethyl-2-(4-phenoxyphenyl)-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[[4-ethyl-2-(4-phenoxyphenyl)-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole (CID 67856595) is 5-[[4-ethyl-2-(4-phenoxyphenyl)-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[[4-ethyl-2-(4-phenoxyphenyl)-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[[4-ethyl-2-(4-phenoxyphenyl)-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole is CCC1COC(Cc2ncn[nH]2)(c2ccc(Oc3ccccc3)cc2)O1.
What is the InChIKey of 5-[[4-ethyl-2-(4-phenoxyphenyl)-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole?
The InChIKey is CCKHBCJQGCJPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-2-16-13-24-20(26-16,12-19-21-14-22-23-19)15-8-10-18(11-9-15)25-17-6-4-3-5-7-17/h3-11,14,16H,2,12-13H2,1H3,(H,21,22,23).
What are the key properties of 5-[[4-ethyl-2-(4-phenoxyphenyl)-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole?
5-[[4-ethyl-2-(4-phenoxyphenyl)-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole has a molecular weight of 351.41 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-ethyl-2-(4-phenoxyphenyl)-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole is sourced from PubChem (CID 67856595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).