1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyl-4-[3-ethyl-4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]triazole

C31H34N6O2 — CID 46902868

About 1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyl-4-[3-ethyl-4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]triazole

1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyl-4-[3-ethyl-4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]triazole (PubChem CID 46902868) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyl-4-[3-ethyl-4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]triazole.

Molecular Properties

• Compound Name: 1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyl-4-[3-ethyl-4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]triazole
• PubChem CID: 46902868
• Molecular Formula: C31H34N6O2
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.27
• IUPAC Name: 1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyl-4-[3-ethyl-4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]triazole
• SMILES: CCc1cc(-c2nnn(CCC3COCCO3)c2CC)ccc1-c1cn(Cc2ccc3ccccc3c2)nn1
• InChI: InChI=1S/C31H34N6O2/c1-3-23-18-26(31-30(4-2)37(35-33-31)14-13-27-21-38-15-16-39-27)11-12-28(23)29-20-36(34-32-29)19-22-9-10-24-7-5-6-8-25(24)17-22/h5-12,17-18,20,27H,3-4,13-16,19,21H2,1-2H3
• InChIKey: HIXADZJSAPJRJM-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 79.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyl-4-[3-ethyl-4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]triazole?

The IUPAC name of 1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyl-4-[3-ethyl-4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]triazole (CID 46902868) is 1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyl-4-[3-ethyl-4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]triazole.

What is the SMILES notation for 1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyl-4-[3-ethyl-4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]triazole?

The canonical SMILES for 1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyl-4-[3-ethyl-4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]triazole is CCc1cc(-c2nnn(CCC3COCCO3)c2CC)ccc1-c1cn(Cc2ccc3ccccc3c2)nn1.

What is the InChIKey of 1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyl-4-[3-ethyl-4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]triazole?

The InChIKey is HIXADZJSAPJRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O2/c1-3-23-18-26(31-30(4-2)37(35-33-31)14-13-27-21-38-15-16-39-27)11-12-28(23)29-20-36(34-32-29)19-22-9-10-24-7-5-6-8-25(24)17-22/h5-12,17-18,20,27H,3-4,13-16,19,21H2,1-2H3.

What are the key properties of 1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyl-4-[3-ethyl-4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]triazole?

1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyl-4-[3-ethyl-4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]triazole has a molecular weight of 522.65 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyl-4-[3-ethyl-4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]triazole is sourced from PubChem (CID 46902868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).