1-[2-(4-cyano-2,6-dimethylphenoxy)ethyl]triazole-4-carboxylic acid

C14H14N4O3 — CID 65453712

IUPAC1-[2-(4-cyano-2,6-dimethylphenoxy)ethyl]triazole-4-carboxylic acid
SMILESCc1cc(C#N)cc(C)c1OCCn1cc(C(=O)O)nn1
InChIInChI=1S/C14H14N4O3/c1-9-5-11(7-15)6-10(2)13(9)21-4-3-18-8-12(14(19)20)16-17-18/h5-6,8H,3-4H2,1-2H3,(H,19,20)
InChIKeyALIMKKJGBSSAKJ-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.54
Rot. Bonds5

About 1-[2-(4-cyano-2,6-dimethylphenoxy)ethyl]triazole-4-carboxylic acid

1-[2-(4-cyano-2,6-dimethylphenoxy)ethyl]triazole-4-carboxylic acid (PubChem CID 65453712) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 1-[2-(4-cyano-2,6-dimethylphenoxy)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-cyano-2,6-dimethylphenoxy)ethyl]triazole-4-carboxylic acid
PubChem CID65453712
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name1-[2-(4-cyano-2,6-dimethylphenoxy)ethyl]triazole-4-carboxylic acid
SMILESCc1cc(C#N)cc(C)c1OCCn1cc(C(=O)O)nn1
InChIInChI=1S/C14H14N4O3/c1-9-5-11(7-15)6-10(2)13(9)21-4-3-18-8-12(14(19)20)16-17-18/h5-6,8H,3-4H2,1-2H3,(H,19,20)
InChIKeyALIMKKJGBSSAKJ-UHFFFAOYSA-N
XLogP1.54
TPSA101.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-cyano-2,6-dimethylphenoxy)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(4-cyano-2,6-dimethylphenoxy)ethyl]triazole-4-carboxylic acid (CID 65453712) is 1-[2-(4-cyano-2,6-dimethylphenoxy)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-cyano-2,6-dimethylphenoxy)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-cyano-2,6-dimethylphenoxy)ethyl]triazole-4-carboxylic acid is Cc1cc(C#N)cc(C)c1OCCn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-(4-cyano-2,6-dimethylphenoxy)ethyl]triazole-4-carboxylic acid?
The InChIKey is ALIMKKJGBSSAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-9-5-11(7-15)6-10(2)13(9)21-4-3-18-8-12(14(19)20)16-17-18/h5-6,8H,3-4H2,1-2H3,(H,19,20).
What are the key properties of 1-[2-(4-cyano-2,6-dimethylphenoxy)ethyl]triazole-4-carboxylic acid?
1-[2-(4-cyano-2,6-dimethylphenoxy)ethyl]triazole-4-carboxylic acid has a molecular weight of 286.29 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-cyano-2,6-dimethylphenoxy)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 65453712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).