1-methyl-4-[2-(2,3,4-triethoxyphenyl)ethyl]triazole

C17H25N3O3 — CID 112718810

IUPAC1-methyl-4-[2-(2,3,4-triethoxyphenyl)ethyl]triazole
SMILESCCOc1ccc(CCc2cn(C)nn2)c(OCC)c1OCC
InChIInChI=1S/C17H25N3O3/c1-5-21-15-11-9-13(8-10-14-12-20(4)19-18-14)16(22-6-2)17(15)23-7-3/h9,11-12H,5-8,10H2,1-4H3
InChIKeyPJKNOOPSKRKGOB-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.80
Rot. Bonds9

About 1-methyl-4-[2-(2,3,4-triethoxyphenyl)ethyl]triazole

1-methyl-4-[2-(2,3,4-triethoxyphenyl)ethyl]triazole (PubChem CID 112718810) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is 1-methyl-4-[2-(2,3,4-triethoxyphenyl)ethyl]triazole.

Molecular Properties

Compound Name1-methyl-4-[2-(2,3,4-triethoxyphenyl)ethyl]triazole
PubChem CID112718810
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name1-methyl-4-[2-(2,3,4-triethoxyphenyl)ethyl]triazole
SMILESCCOc1ccc(CCc2cn(C)nn2)c(OCC)c1OCC
InChIInChI=1S/C17H25N3O3/c1-5-21-15-11-9-13(8-10-14-12-20(4)19-18-14)16(22-6-2)17(15)23-7-3/h9,11-12H,5-8,10H2,1-4H3
InChIKeyPJKNOOPSKRKGOB-UHFFFAOYSA-N
XLogP2.80
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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4-[2-(3,5-dichloro-2-ethoxyphenyl)ethyl]-1-methyltriazole
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4-[2-(4-ethoxy-2,3,6-trimethylphenyl)ethyl]-1-methyltriazole
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4-[2-(2,5-diethylphenyl)ethyl]-1-methyltriazole
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4-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]ethyl]-1-ethyltriazole
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4-(1-methyltriazol-4-yl)butan-2-amine
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1-methyl-4-(naphthalen-1-yloxymethyl)triazole
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-(2,3,4-triethoxyphenyl)ethyl]triazole?
The IUPAC name of 1-methyl-4-[2-(2,3,4-triethoxyphenyl)ethyl]triazole (CID 112718810) is 1-methyl-4-[2-(2,3,4-triethoxyphenyl)ethyl]triazole.
What is the SMILES notation for 1-methyl-4-[2-(2,3,4-triethoxyphenyl)ethyl]triazole?
The canonical SMILES for 1-methyl-4-[2-(2,3,4-triethoxyphenyl)ethyl]triazole is CCOc1ccc(CCc2cn(C)nn2)c(OCC)c1OCC.
What is the InChIKey of 1-methyl-4-[2-(2,3,4-triethoxyphenyl)ethyl]triazole?
The InChIKey is PJKNOOPSKRKGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-5-21-15-11-9-13(8-10-14-12-20(4)19-18-14)16(22-6-2)17(15)23-7-3/h9,11-12H,5-8,10H2,1-4H3.
What are the key properties of 1-methyl-4-[2-(2,3,4-triethoxyphenyl)ethyl]triazole?
1-methyl-4-[2-(2,3,4-triethoxyphenyl)ethyl]triazole has a molecular weight of 319.41 g/mol, XLogP of 2.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(2,3,4-triethoxyphenyl)ethyl]triazole is sourced from PubChem (CID 112718810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).