5-[(2,6-dimethylphenoxy)methyl]-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid

C16H19N3O3 — CID 82210604

IUPAC5-[(2,6-dimethylphenoxy)methyl]-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid
SMILESC=C(C)Cn1nnc(C(=O)O)c1COc1c(C)cccc1C
InChIInChI=1S/C16H19N3O3/c1-10(2)8-19-13(14(16(20)21)17-18-19)9-22-15-11(3)6-5-7-12(15)4/h5-7H,1,8-9H2,2-4H3,(H,20,21)
InChIKeyGIGTZCDKJYDGLD-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.75
Rot. Bonds6

About 5-[(2,6-dimethylphenoxy)methyl]-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid

5-[(2,6-dimethylphenoxy)methyl]-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid (PubChem CID 82210604) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 5-[(2,6-dimethylphenoxy)methyl]-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2,6-dimethylphenoxy)methyl]-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid
PubChem CID82210604
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name5-[(2,6-dimethylphenoxy)methyl]-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid
SMILESC=C(C)Cn1nnc(C(=O)O)c1COc1c(C)cccc1C
InChIInChI=1S/C16H19N3O3/c1-10(2)8-19-13(14(16(20)21)17-18-19)9-22-15-11(3)6-5-7-12(15)4/h5-7H,1,8-9H2,2-4H3,(H,20,21)
InChIKeyGIGTZCDKJYDGLD-UHFFFAOYSA-N
XLogP2.75
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[(2,6-dimethylphenoxy)methyl]-1-ethyltriazole-4-carboxylic acid
CID 82207177
5-[(2,6-dimethylphenoxy)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid
CID 82209900
5-[(2,6-dimethylphenoxy)methyl]-1-(2-methylprop-2-enyl)triazole-4-carbaldehyde
CID 82210784
1-butyl-5-[(2,6-dimethylphenoxy)methyl]triazole-4-carboxylic acid
CID 82205255
1-(carboxymethyl)-5-(phenoxymethyl)triazole-4-carboxylic acid
CID 56766399
1-[(2,6-dimethylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643389
5-[(4-chlorophenyl)methyl]-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid
CID 82210590
1-ethyl-5-(phenoxymethyl)triazole-4-carboxylic acid
CID 82207165
1-ethyl-5-[(3-methoxyphenoxy)methyl]triazole-4-carboxylic acid
CID 82207178
1-(2-methylprop-2-enyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 82210601
1-[2-(benzylamino)-2-oxoethyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 82202406
1-[2-(2-methylphenoxy)ethyl]-5-propyltriazole-4-carboxylic acid
CID 62055242

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dimethylphenoxy)methyl]-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid?
The IUPAC name of 5-[(2,6-dimethylphenoxy)methyl]-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid (CID 82210604) is 5-[(2,6-dimethylphenoxy)methyl]-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2,6-dimethylphenoxy)methyl]-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-[(2,6-dimethylphenoxy)methyl]-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid is C=C(C)Cn1nnc(C(=O)O)c1COc1c(C)cccc1C.
What is the InChIKey of 5-[(2,6-dimethylphenoxy)methyl]-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid?
The InChIKey is GIGTZCDKJYDGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-10(2)8-19-13(14(16(20)21)17-18-19)9-22-15-11(3)6-5-7-12(15)4/h5-7H,1,8-9H2,2-4H3,(H,20,21).
What are the key properties of 5-[(2,6-dimethylphenoxy)methyl]-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid?
5-[(2,6-dimethylphenoxy)methyl]-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid has a molecular weight of 301.35 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dimethylphenoxy)methyl]-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82210604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).