1-(1-methoxy-2-methylpropan-2-yl)benzotriazole-5-carboxylic acid

C12H15N3O3 — CID 113470525

IUPAC1-(1-methoxy-2-methylpropan-2-yl)benzotriazole-5-carboxylic acid
SMILESCOCC(C)(C)n1nnc2cc(C(=O)O)ccc21
InChIInChI=1S/C12H15N3O3/c1-12(2,7-18-3)15-10-5-4-8(11(16)17)6-9(10)13-14-15/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyYOCHVQVGANUINR-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.51
Rot. Bonds4

About 1-(1-methoxy-2-methylpropan-2-yl)benzotriazole-5-carboxylic acid

1-(1-methoxy-2-methylpropan-2-yl)benzotriazole-5-carboxylic acid (PubChem CID 113470525) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-(1-methoxy-2-methylpropan-2-yl)benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(1-methoxy-2-methylpropan-2-yl)benzotriazole-5-carboxylic acid
PubChem CID113470525
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name1-(1-methoxy-2-methylpropan-2-yl)benzotriazole-5-carboxylic acid
SMILESCOCC(C)(C)n1nnc2cc(C(=O)O)ccc21
InChIInChI=1S/C12H15N3O3/c1-12(2,7-18-3)15-10-5-4-8(11(16)17)6-9(10)13-14-15/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyYOCHVQVGANUINR-UHFFFAOYSA-N
XLogP1.51
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methoxyphenyl)benzotriazole-5-carboxylic acid
CID 29077186
1-prop-2-ynylbenzotriazole-5-carboxylic acid
CID 83524568
1-(3-amino-3-oxopropyl)benzotriazole-5-carboxylic acid
CID 43553609
1-cyclopropylbenzotriazole-5-carboxylic acid
CID 10465474
1-[(2-ethylphenyl)methyl]benzotriazole-5-carboxylic acid
CID 64695907
1-(1-amino-3-methyl-1-oxobutan-2-yl)benzotriazole-5-carboxylic acid
CID 106345754
1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carboxylic acid
CID 3717787
3-(1-methoxy-3-methylbutan-2-yl)benzotriazole-5-carboxylic acid
CID 82783938
1-(2-methylsulfinylpropyl)benzotriazole-5-carboxylic acid
CID 113484146
1-[1-(dimethylamino)-1-oxopropan-2-yl]benzotriazole-5-carboxylic acid
CID 61464822
1-(2-methyl-2-thiophen-2-ylpropyl)benzotriazole-5-carboxylic acid
CID 80522432
1-[(1-methylsulfanylcyclopropyl)methyl]benzotriazole-5-carboxylic acid
CID 114116739

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxy-2-methylpropan-2-yl)benzotriazole-5-carboxylic acid?
The IUPAC name of 1-(1-methoxy-2-methylpropan-2-yl)benzotriazole-5-carboxylic acid (CID 113470525) is 1-(1-methoxy-2-methylpropan-2-yl)benzotriazole-5-carboxylic acid.
What is the SMILES notation for 1-(1-methoxy-2-methylpropan-2-yl)benzotriazole-5-carboxylic acid?
The canonical SMILES for 1-(1-methoxy-2-methylpropan-2-yl)benzotriazole-5-carboxylic acid is COCC(C)(C)n1nnc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-(1-methoxy-2-methylpropan-2-yl)benzotriazole-5-carboxylic acid?
The InChIKey is YOCHVQVGANUINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-12(2,7-18-3)15-10-5-4-8(11(16)17)6-9(10)13-14-15/h4-6H,7H2,1-3H3,(H,16,17).
What are the key properties of 1-(1-methoxy-2-methylpropan-2-yl)benzotriazole-5-carboxylic acid?
1-(1-methoxy-2-methylpropan-2-yl)benzotriazole-5-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxy-2-methylpropan-2-yl)benzotriazole-5-carboxylic acid is sourced from PubChem (CID 113470525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).