3-(1-methoxy-3-methylbutan-2-yl)benzotriazole-5-carboxylic acid

C13H17N3O3 — CID 82783938

IUPAC3-(1-methoxy-3-methylbutan-2-yl)benzotriazole-5-carboxylic acid
SMILESCOCC(C(C)C)n1nnc2ccc(C(=O)O)cc21
InChIInChI=1S/C13H17N3O3/c1-8(2)12(7-19-3)16-11-6-9(13(17)18)4-5-10(11)14-15-16/h4-6,8,12H,7H2,1-3H3,(H,17,18)
InChIKeyUUFJCVOPQAKYLU-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.97
Rot. Bonds5

About 3-(1-methoxy-3-methylbutan-2-yl)benzotriazole-5-carboxylic acid

3-(1-methoxy-3-methylbutan-2-yl)benzotriazole-5-carboxylic acid (PubChem CID 82783938) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-(1-methoxy-3-methylbutan-2-yl)benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(1-methoxy-3-methylbutan-2-yl)benzotriazole-5-carboxylic acid
PubChem CID82783938
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name3-(1-methoxy-3-methylbutan-2-yl)benzotriazole-5-carboxylic acid
SMILESCOCC(C(C)C)n1nnc2ccc(C(=O)O)cc21
InChIInChI=1S/C13H17N3O3/c1-8(2)12(7-19-3)16-11-6-9(13(17)18)4-5-10(11)14-15-16/h4-6,8,12H,7H2,1-3H3,(H,17,18)
InChIKeyUUFJCVOPQAKYLU-UHFFFAOYSA-N
XLogP1.97
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxy-3-methylbutan-2-yl)benzotriazole-5-carboxylic acid?
The IUPAC name of 3-(1-methoxy-3-methylbutan-2-yl)benzotriazole-5-carboxylic acid (CID 82783938) is 3-(1-methoxy-3-methylbutan-2-yl)benzotriazole-5-carboxylic acid.
What is the SMILES notation for 3-(1-methoxy-3-methylbutan-2-yl)benzotriazole-5-carboxylic acid?
The canonical SMILES for 3-(1-methoxy-3-methylbutan-2-yl)benzotriazole-5-carboxylic acid is COCC(C(C)C)n1nnc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-(1-methoxy-3-methylbutan-2-yl)benzotriazole-5-carboxylic acid?
The InChIKey is UUFJCVOPQAKYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-8(2)12(7-19-3)16-11-6-9(13(17)18)4-5-10(11)14-15-16/h4-6,8,12H,7H2,1-3H3,(H,17,18).
What are the key properties of 3-(1-methoxy-3-methylbutan-2-yl)benzotriazole-5-carboxylic acid?
3-(1-methoxy-3-methylbutan-2-yl)benzotriazole-5-carboxylic acid has a molecular weight of 263.30 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxy-3-methylbutan-2-yl)benzotriazole-5-carboxylic acid is sourced from PubChem (CID 82783938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).