4-[4-(1-benzyltriazol-4-yl)-3,5-diethylphenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole

C29H36N6O2 — CID 46902873

IUPAC4-[4-(1-benzyltriazol-4-yl)-3,5-diethylphenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole
SMILESCCc1cc(-c2nnn(CCC3COCCO3)c2CC)cc(CC)c1-c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C29H36N6O2/c1-4-22-16-24(29-27(6-3)35(33-31-29)13-12-25-20-36-14-15-37-25)17-23(5-2)28(22)26-19-34(32-30-26)18-21-10-8-7-9-11-21/h7-11,16-17,19,25H,4-6,12-15,18,20H2,1-3H3
InChIKeyUYKRNWOYRMXRES-UHFFFAOYSA-N
MW500.65 g/mol
LogP4.74
Rot. Bonds10

About 4-[4-(1-benzyltriazol-4-yl)-3,5-diethylphenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole

4-[4-(1-benzyltriazol-4-yl)-3,5-diethylphenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole (PubChem CID 46902873) has the molecular formula C29H36N6O2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 4-[4-(1-benzyltriazol-4-yl)-3,5-diethylphenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole.

Molecular Properties

Compound Name4-[4-(1-benzyltriazol-4-yl)-3,5-diethylphenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole
PubChem CID46902873
Molecular FormulaC29H36N6O2
Molecular Weight500.65 g/mol
Exact Mass500.29
IUPAC Name4-[4-(1-benzyltriazol-4-yl)-3,5-diethylphenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole
SMILESCCc1cc(-c2nnn(CCC3COCCO3)c2CC)cc(CC)c1-c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C29H36N6O2/c1-4-22-16-24(29-27(6-3)35(33-31-29)13-12-25-20-36-14-15-37-25)17-23(5-2)28(22)26-19-34(32-30-26)18-21-10-8-7-9-11-21/h7-11,16-17,19,25H,4-6,12-15,18,20H2,1-3H3
InChIKeyUYKRNWOYRMXRES-UHFFFAOYSA-N
XLogP4.74
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-benzyltriazol-4-yl)-3,5-diethylphenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole?
The IUPAC name of 4-[4-(1-benzyltriazol-4-yl)-3,5-diethylphenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole (CID 46902873) is 4-[4-(1-benzyltriazol-4-yl)-3,5-diethylphenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole.
What is the SMILES notation for 4-[4-(1-benzyltriazol-4-yl)-3,5-diethylphenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole?
The canonical SMILES for 4-[4-(1-benzyltriazol-4-yl)-3,5-diethylphenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole is CCc1cc(-c2nnn(CCC3COCCO3)c2CC)cc(CC)c1-c1cn(Cc2ccccc2)nn1.
What is the InChIKey of 4-[4-(1-benzyltriazol-4-yl)-3,5-diethylphenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole?
The InChIKey is UYKRNWOYRMXRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O2/c1-4-22-16-24(29-27(6-3)35(33-31-29)13-12-25-20-36-14-15-37-25)17-23(5-2)28(22)26-19-34(32-30-26)18-21-10-8-7-9-11-21/h7-11,16-17,19,25H,4-6,12-15,18,20H2,1-3H3.
What are the key properties of 4-[4-(1-benzyltriazol-4-yl)-3,5-diethylphenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole?
4-[4-(1-benzyltriazol-4-yl)-3,5-diethylphenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole has a molecular weight of 500.65 g/mol, XLogP of 4.74, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-benzyltriazol-4-yl)-3,5-diethylphenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole is sourced from PubChem (CID 46902873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).