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

C16H21N3O3 — CID 82205255

IUPAC1-butyl-5-[(2,6-dimethylphenoxy)methyl]triazole-4-carboxylic acid
SMILESCCCCn1nnc(C(=O)O)c1COc1c(C)cccc1C
InChIInChI=1S/C16H21N3O3/c1-4-5-9-19-13(14(16(20)21)17-18-19)10-22-15-11(2)7-6-8-12(15)3/h6-8H,4-5,9-10H2,1-3H3,(H,20,21)
InChIKeyBKURHRLSFBWNPG-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.97
Rot. Bonds7

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

1-butyl-5-[(2,6-dimethylphenoxy)methyl]triazole-4-carboxylic acid (PubChem CID 82205255) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-butyl-5-[(2,6-dimethylphenoxy)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-butyl-5-[(2,6-dimethylphenoxy)methyl]triazole-4-carboxylic acid
PubChem CID82205255
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name1-butyl-5-[(2,6-dimethylphenoxy)methyl]triazole-4-carboxylic acid
SMILESCCCCn1nnc(C(=O)O)c1COc1c(C)cccc1C
InChIInChI=1S/C16H21N3O3/c1-4-5-9-19-13(14(16(20)21)17-18-19)10-22-15-11(2)7-6-8-12(15)3/h6-8H,4-5,9-10H2,1-3H3,(H,20,21)
InChIKeyBKURHRLSFBWNPG-UHFFFAOYSA-N
XLogP2.97
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[(2,6-dimethylphenoxy)methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-butyl-5-[(2,6-dimethylphenoxy)methyl]triazole-4-carboxylic acid (CID 82205255) is 1-butyl-5-[(2,6-dimethylphenoxy)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-butyl-5-[(2,6-dimethylphenoxy)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-butyl-5-[(2,6-dimethylphenoxy)methyl]triazole-4-carboxylic acid is CCCCn1nnc(C(=O)O)c1COc1c(C)cccc1C.
What is the InChIKey of 1-butyl-5-[(2,6-dimethylphenoxy)methyl]triazole-4-carboxylic acid?
The InChIKey is BKURHRLSFBWNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-4-5-9-19-13(14(16(20)21)17-18-19)10-22-15-11(2)7-6-8-12(15)3/h6-8H,4-5,9-10H2,1-3H3,(H,20,21).
What are the key properties of 1-butyl-5-[(2,6-dimethylphenoxy)methyl]triazole-4-carboxylic acid?
1-butyl-5-[(2,6-dimethylphenoxy)methyl]triazole-4-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[(2,6-dimethylphenoxy)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 82205255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).