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

C27H32N6O2 — CID 46902870

IUPAC4-[4-(1-benzyltriazol-4-yl)-3-ethylphenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole
SMILESCCc1cc(-c2nnn(CCC3COCCO3)c2CC)ccc1-c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C27H32N6O2/c1-3-21-16-22(27-26(4-2)33(31-29-27)13-12-23-19-34-14-15-35-23)10-11-24(21)25-18-32(30-28-25)17-20-8-6-5-7-9-20/h5-11,16,18,23H,3-4,12-15,17,19H2,1-2H3
InChIKeyLJBZTWYIOMDNMZ-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.18
Rot. Bonds9

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

4-[4-(1-benzyltriazol-4-yl)-3-ethylphenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole (PubChem CID 46902870) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 4-[4-(1-benzyltriazol-4-yl)-3-ethylphenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole.

Molecular Properties

Compound Name4-[4-(1-benzyltriazol-4-yl)-3-ethylphenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole
PubChem CID46902870
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC Name4-[4-(1-benzyltriazol-4-yl)-3-ethylphenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole
SMILESCCc1cc(-c2nnn(CCC3COCCO3)c2CC)ccc1-c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C27H32N6O2/c1-3-21-16-22(27-26(4-2)33(31-29-27)13-12-23-19-34-14-15-35-23)10-11-24(21)25-18-32(30-28-25)17-20-8-6-5-7-9-20/h5-11,16,18,23H,3-4,12-15,17,19H2,1-2H3
InChIKeyLJBZTWYIOMDNMZ-UHFFFAOYSA-N
XLogP4.18
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[4-(1-benzyltriazol-4-yl)-3-ethylphenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-benzyltriazol-4-yl)-3-ethylphenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole?
The IUPAC name of 4-[4-(1-benzyltriazol-4-yl)-3-ethylphenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole (CID 46902870) is 4-[4-(1-benzyltriazol-4-yl)-3-ethylphenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole.
What is the SMILES notation for 4-[4-(1-benzyltriazol-4-yl)-3-ethylphenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole?
The canonical SMILES for 4-[4-(1-benzyltriazol-4-yl)-3-ethylphenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole is CCc1cc(-c2nnn(CCC3COCCO3)c2CC)ccc1-c1cn(Cc2ccccc2)nn1.
What is the InChIKey of 4-[4-(1-benzyltriazol-4-yl)-3-ethylphenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole?
The InChIKey is LJBZTWYIOMDNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-3-21-16-22(27-26(4-2)33(31-29-27)13-12-23-19-34-14-15-35-23)10-11-24(21)25-18-32(30-28-25)17-20-8-6-5-7-9-20/h5-11,16,18,23H,3-4,12-15,17,19H2,1-2H3.
What are the key properties of 4-[4-(1-benzyltriazol-4-yl)-3-ethylphenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole?
4-[4-(1-benzyltriazol-4-yl)-3-ethylphenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole has a molecular weight of 472.59 g/mol, XLogP of 4.18, 9 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-ethylphenyl]-1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyltriazole is sourced from PubChem (CID 46902870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).