1-ethyl-4-[2-(2,3,6-trimethyl-4-propoxyphenyl)ethyl]triazole

C18H27N3O — CID 112719331

IUPAC1-ethyl-4-[2-(2,3,6-trimethyl-4-propoxyphenyl)ethyl]triazole
SMILESCCCOc1cc(C)c(CCc2cn(CC)nn2)c(C)c1C
InChIInChI=1S/C18H27N3O/c1-6-10-22-18-11-13(3)17(14(4)15(18)5)9-8-16-12-21(7-2)20-19-16/h11-12H,6-10H2,1-5H3
InChIKeyVJKODPUYTJCQHG-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.80
Rot. Bonds7

About 1-ethyl-4-[2-(2,3,6-trimethyl-4-propoxyphenyl)ethyl]triazole

1-ethyl-4-[2-(2,3,6-trimethyl-4-propoxyphenyl)ethyl]triazole (PubChem CID 112719331) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 1-ethyl-4-[2-(2,3,6-trimethyl-4-propoxyphenyl)ethyl]triazole.

Molecular Properties

Compound Name1-ethyl-4-[2-(2,3,6-trimethyl-4-propoxyphenyl)ethyl]triazole
PubChem CID112719331
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name1-ethyl-4-[2-(2,3,6-trimethyl-4-propoxyphenyl)ethyl]triazole
SMILESCCCOc1cc(C)c(CCc2cn(CC)nn2)c(C)c1C
InChIInChI=1S/C18H27N3O/c1-6-10-22-18-11-13(3)17(14(4)15(18)5)9-8-16-12-21(7-2)20-19-16/h11-12H,6-10H2,1-5H3
InChIKeyVJKODPUYTJCQHG-UHFFFAOYSA-N
XLogP3.80
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(4-ethoxy-2,3,6-trimethylphenyl)ethyl]-1-methyltriazole
CID 112719321
4-[2-(3-tert-butyl-4-propoxyphenyl)ethyl]-1-ethyltriazole
CID 112718830
1-ethyl-4-(2-propoxyethyl)triazole
CID 162703060
4-[2-(2,3-dimethyl-4-propoxyphenyl)propyl]-1-ethyltriazole
CID 112719366
2-[2-(2,3,6-trimethyl-4-propoxyphenyl)ethyl]propane-1,3-diamine
CID 83939555
5-(2,3,6-trimethyl-4-propoxyphenyl)pentan-2-amine
CID 83939600
2-[2-(1-ethyltriazol-4-yl)ethyl]-3-methylphenol
CID 112717418
1,2,3,4-tetramethyl-5-propoxybenzene
CID 143028127
1-ethyl-4-[2-(4-methoxy-2-methylphenyl)ethyl]triazole
CID 112719041
2-[2-(1-ethyltriazol-4-yl)ethoxy]ethanol
CID 155740435
4-[2-(4-chloro-2,5-dimethoxyphenyl)ethyl]-1-ethyltriazole
CID 112719662
triphenyl-[(2,3,6-trimethyl-4-propoxyphenyl)methyl]phosphanium
CID 86735910

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[2-(2,3,6-trimethyl-4-propoxyphenyl)ethyl]triazole?
The IUPAC name of 1-ethyl-4-[2-(2,3,6-trimethyl-4-propoxyphenyl)ethyl]triazole (CID 112719331) is 1-ethyl-4-[2-(2,3,6-trimethyl-4-propoxyphenyl)ethyl]triazole.
What is the SMILES notation for 1-ethyl-4-[2-(2,3,6-trimethyl-4-propoxyphenyl)ethyl]triazole?
The canonical SMILES for 1-ethyl-4-[2-(2,3,6-trimethyl-4-propoxyphenyl)ethyl]triazole is CCCOc1cc(C)c(CCc2cn(CC)nn2)c(C)c1C.
What is the InChIKey of 1-ethyl-4-[2-(2,3,6-trimethyl-4-propoxyphenyl)ethyl]triazole?
The InChIKey is VJKODPUYTJCQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-6-10-22-18-11-13(3)17(14(4)15(18)5)9-8-16-12-21(7-2)20-19-16/h11-12H,6-10H2,1-5H3.
What are the key properties of 1-ethyl-4-[2-(2,3,6-trimethyl-4-propoxyphenyl)ethyl]triazole?
1-ethyl-4-[2-(2,3,6-trimethyl-4-propoxyphenyl)ethyl]triazole has a molecular weight of 301.43 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[2-(2,3,6-trimethyl-4-propoxyphenyl)ethyl]triazole is sourced from PubChem (CID 112719331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).