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

C33H38N6O2 — CID 46902871

IUPAC4-[3,5-diethyl-4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole
SMILESCCc1cc(-c2nnn(CCC3COCCO3)c2CC)cc(CC)c1-c1cn(Cc2ccc3ccccc3c2)nn1
InChIInChI=1S/C33H38N6O2/c1-4-24-18-28(33-31(6-3)39(37-35-33)14-13-29-22-40-15-16-41-29)19-25(5-2)32(24)30-21-38(36-34-30)20-23-11-12-26-9-7-8-10-27(26)17-23/h7-12,17-19,21,29H,4-6,13-16,20,22H2,1-3H3
InChIKeyVRXAJILEIQGTBS-UHFFFAOYSA-N
MW550.71 g/mol
LogP5.90
Rot. Bonds10

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

4-[3,5-diethyl-4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole (PubChem CID 46902871) has the molecular formula C33H38N6O2 and a molecular weight of 550.71 g/mol. Its IUPAC name is 4-[3,5-diethyl-4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole.

Molecular Properties

Compound Name4-[3,5-diethyl-4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole
PubChem CID46902871
Molecular FormulaC33H38N6O2
Molecular Weight550.71 g/mol
Exact Mass550.31
IUPAC Name4-[3,5-diethyl-4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole
SMILESCCc1cc(-c2nnn(CCC3COCCO3)c2CC)cc(CC)c1-c1cn(Cc2ccc3ccccc3c2)nn1
InChIInChI=1S/C33H38N6O2/c1-4-24-18-28(33-31(6-3)39(37-35-33)14-13-29-22-40-15-16-41-29)19-25(5-2)32(24)30-21-38(36-34-30)20-23-11-12-26-9-7-8-10-27(26)17-23/h7-12,17-19,21,29H,4-6,13-16,20,22H2,1-3H3
InChIKeyVRXAJILEIQGTBS-UHFFFAOYSA-N
XLogP5.90
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.71
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-diethyl-4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole?
The IUPAC name of 4-[3,5-diethyl-4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole (CID 46902871) is 4-[3,5-diethyl-4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole.
What is the SMILES notation for 4-[3,5-diethyl-4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole?
The canonical SMILES for 4-[3,5-diethyl-4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole is CCc1cc(-c2nnn(CCC3COCCO3)c2CC)cc(CC)c1-c1cn(Cc2ccc3ccccc3c2)nn1.
What is the InChIKey of 4-[3,5-diethyl-4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole?
The InChIKey is VRXAJILEIQGTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O2/c1-4-24-18-28(33-31(6-3)39(37-35-33)14-13-29-22-40-15-16-41-29)19-25(5-2)32(24)30-21-38(36-34-30)20-23-11-12-26-9-7-8-10-27(26)17-23/h7-12,17-19,21,29H,4-6,13-16,20,22H2,1-3H3.
What are the key properties of 4-[3,5-diethyl-4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole?
4-[3,5-diethyl-4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole has a molecular weight of 550.71 g/mol, XLogP of 5.90, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-diethyl-4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole is sourced from PubChem (CID 46902871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).