4-[2-(2,3-dimethyl-4-propoxyphenyl)propyl]-1-ethyltriazole

C18H27N3O — CID 112719366

IUPAC4-[2-(2,3-dimethyl-4-propoxyphenyl)propyl]-1-ethyltriazole
SMILESCCCOc1ccc(C(C)Cc2cn(CC)nn2)c(C)c1C
InChIInChI=1S/C18H27N3O/c1-6-10-22-18-9-8-17(14(4)15(18)5)13(3)11-16-12-21(7-2)20-19-16/h8-9,12-13H,6-7,10-11H2,1-5H3
InChIKeyCNFPIZJSNKQWOQ-UHFFFAOYSA-N
MW301.43 g/mol
LogP4.05
Rot. Bonds7

About 4-[2-(2,3-dimethyl-4-propoxyphenyl)propyl]-1-ethyltriazole

4-[2-(2,3-dimethyl-4-propoxyphenyl)propyl]-1-ethyltriazole (PubChem CID 112719366) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 4-[2-(2,3-dimethyl-4-propoxyphenyl)propyl]-1-ethyltriazole.

Molecular Properties

Compound Name4-[2-(2,3-dimethyl-4-propoxyphenyl)propyl]-1-ethyltriazole
PubChem CID112719366
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name4-[2-(2,3-dimethyl-4-propoxyphenyl)propyl]-1-ethyltriazole
SMILESCCCOc1ccc(C(C)Cc2cn(CC)nn2)c(C)c1C
InChIInChI=1S/C18H27N3O/c1-6-10-22-18-9-8-17(14(4)15(18)5)13(3)11-16-12-21(7-2)20-19-16/h8-9,12-13H,6-7,10-11H2,1-5H3
InChIKeyCNFPIZJSNKQWOQ-UHFFFAOYSA-N
XLogP4.05
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 ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(2-ethoxy-5-fluorophenyl)propyl]-1-ethyltriazole
CID 112719733
1-ethyl-4-[2-(2,3,6-trimethyl-4-propoxyphenyl)ethyl]triazole
CID 112719331
1-ethyl-4-[2-(2-methyl-4-phenoxyphenyl)propyl]triazole
CID 112719120
1-(2,3-dimethyl-4-propoxyphenyl)propan-1-ol
CID 82266399
4-[1-(1-ethyltriazol-4-yl)propan-2-yl]aniline
CID 112718097
1-ethyl-4-(2-propoxyethyl)triazole
CID 162703060
(2S)-1-(1-ethyltriazol-4-yl)propan-2-amine
CID 125458566
4-[2-(4-tert-butylphenyl)propyl]-1-ethyltriazole
CID 112718136
4-[2-(3-tert-butyl-4-propoxyphenyl)ethyl]-1-ethyltriazole
CID 112718830
4-(2-methylpropyl)-1-(2-propoxyethyl)triazole
CID 118041077
1-ethyl-4-[2-(5-ethylthiophen-2-yl)propyl]triazole
CID 112718224
4-[2-(4-ethoxy-2-ethylphenyl)butyl]-1-ethyltriazole
CID 112719520

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dimethyl-4-propoxyphenyl)propyl]-1-ethyltriazole?
The IUPAC name of 4-[2-(2,3-dimethyl-4-propoxyphenyl)propyl]-1-ethyltriazole (CID 112719366) is 4-[2-(2,3-dimethyl-4-propoxyphenyl)propyl]-1-ethyltriazole.
What is the SMILES notation for 4-[2-(2,3-dimethyl-4-propoxyphenyl)propyl]-1-ethyltriazole?
The canonical SMILES for 4-[2-(2,3-dimethyl-4-propoxyphenyl)propyl]-1-ethyltriazole is CCCOc1ccc(C(C)Cc2cn(CC)nn2)c(C)c1C.
What is the InChIKey of 4-[2-(2,3-dimethyl-4-propoxyphenyl)propyl]-1-ethyltriazole?
The InChIKey is CNFPIZJSNKQWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-6-10-22-18-9-8-17(14(4)15(18)5)13(3)11-16-12-21(7-2)20-19-16/h8-9,12-13H,6-7,10-11H2,1-5H3.
What are the key properties of 4-[2-(2,3-dimethyl-4-propoxyphenyl)propyl]-1-ethyltriazole?
4-[2-(2,3-dimethyl-4-propoxyphenyl)propyl]-1-ethyltriazole has a molecular weight of 301.43 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dimethyl-4-propoxyphenyl)propyl]-1-ethyltriazole is sourced from PubChem (CID 112719366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).