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

IUPAC1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyl-4-[3-ethyl-4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]triazole
SMILESCCc1cc(-c2nnn(CCC3COCCO3)c2CC)ccc1-c1cn(Cc2ccc3ccccc3c2)nn1
InChIInChI=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
InChIKeyHIXADZJSAPJRJM-UHFFFAOYSA-N
MW522.65 g/mol
LogP5.34
Rot. Bonds9

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 Name1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyl-4-[3-ethyl-4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]triazole
PubChem CID46902868
Molecular FormulaC31H34N6O2
Molecular Weight522.65 g/mol
Exact Mass522.27
IUPAC Name1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyl-4-[3-ethyl-4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]triazole
SMILESCCc1cc(-c2nnn(CCC3COCCO3)c2CC)ccc1-c1cn(Cc2ccc3ccccc3c2)nn1
InChIInChI=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
InChIKeyHIXADZJSAPJRJM-UHFFFAOYSA-N
XLogP5.34
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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).