3-[1-(oxolan-2-yl)ethyl]benzotriazole-5-carboxylic acid

C13H15N3O3 — CID 82784062

IUPAC3-[1-(oxolan-2-yl)ethyl]benzotriazole-5-carboxylic acid
SMILESCC(C1CCCO1)n1nnc2ccc(C(=O)O)cc21
InChIInChI=1S/C13H15N3O3/c1-8(12-3-2-6-19-12)16-11-7-9(13(17)18)4-5-10(11)14-15-16/h4-5,7-8,12H,2-3,6H2,1H3,(H,17,18)
InChIKeyRPTOOPLJLVLEJW-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.87
Rot. Bonds3

About 3-[1-(oxolan-2-yl)ethyl]benzotriazole-5-carboxylic acid

3-[1-(oxolan-2-yl)ethyl]benzotriazole-5-carboxylic acid (PubChem CID 82784062) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-[1-(oxolan-2-yl)ethyl]benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[1-(oxolan-2-yl)ethyl]benzotriazole-5-carboxylic acid
PubChem CID82784062
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name3-[1-(oxolan-2-yl)ethyl]benzotriazole-5-carboxylic acid
SMILESCC(C1CCCO1)n1nnc2ccc(C(=O)O)cc21
InChIInChI=1S/C13H15N3O3/c1-8(12-3-2-6-19-12)16-11-7-9(13(17)18)4-5-10(11)14-15-16/h4-5,7-8,12H,2-3,6H2,1H3,(H,17,18)
InChIKeyRPTOOPLJLVLEJW-UHFFFAOYSA-N
XLogP1.87
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-butan-2-ylbenzotriazole-5-carboxylic acid
CID 82784400
3-(4-methylpentan-2-yl)benzotriazole-5-carboxylic acid
CID 82784687
3-(oxan-3-yl)benzotriazole-5-carboxylic acid
CID 82784419
3-cyclopropylbenzotriazole-5-carboxylic acid
CID 82784612
3-[1-(4-fluorophenyl)ethyl]benzotriazole-5-carboxylic acid
CID 82769849
3-(1-methoxy-3-methylbutan-2-yl)benzotriazole-5-carboxylic acid
CID 82783938
3-(2-methylpropyl)benzotriazole-5-carboxylic acid
CID 82784677
3-(1-pyridin-3-ylethyl)benzotriazole-5-carboxylic acid
CID 82783788
1-(1-amino-3-methyl-1-oxobutan-2-yl)benzotriazole-5-carboxylic acid
CID 106345754
3-(2-piperidin-1-ylpropyl)benzotriazole-5-carboxylic acid
CID 82771061
3-[(4-methylmorpholin-2-yl)methyl]benzotriazole-5-carboxylic acid
CID 82783737
3-(oxan-3-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 82774135

Frequently Asked Questions

What is the IUPAC name of 3-[1-(oxolan-2-yl)ethyl]benzotriazole-5-carboxylic acid?
The IUPAC name of 3-[1-(oxolan-2-yl)ethyl]benzotriazole-5-carboxylic acid (CID 82784062) is 3-[1-(oxolan-2-yl)ethyl]benzotriazole-5-carboxylic acid.
What is the SMILES notation for 3-[1-(oxolan-2-yl)ethyl]benzotriazole-5-carboxylic acid?
The canonical SMILES for 3-[1-(oxolan-2-yl)ethyl]benzotriazole-5-carboxylic acid is CC(C1CCCO1)n1nnc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-[1-(oxolan-2-yl)ethyl]benzotriazole-5-carboxylic acid?
The InChIKey is RPTOOPLJLVLEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-8(12-3-2-6-19-12)16-11-7-9(13(17)18)4-5-10(11)14-15-16/h4-5,7-8,12H,2-3,6H2,1H3,(H,17,18).
What are the key properties of 3-[1-(oxolan-2-yl)ethyl]benzotriazole-5-carboxylic acid?
3-[1-(oxolan-2-yl)ethyl]benzotriazole-5-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(oxolan-2-yl)ethyl]benzotriazole-5-carboxylic acid is sourced from PubChem (CID 82784062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).