5-(benzotriazol-1-ylmethyl)oxolane-2-carboxylic acid

C12H13N3O3 — CID 62299948

IUPAC5-(benzotriazol-1-ylmethyl)oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(Cn2nnc3ccccc32)O1
InChIInChI=1S/C12H13N3O3/c16-12(17)11-6-5-8(18-11)7-15-10-4-2-1-3-9(10)13-14-15/h1-4,8,11H,5-7H2,(H,16,17)
InChIKeySMRYQDMSTNWIFZ-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.06
Rot. Bonds3

About 5-(benzotriazol-1-ylmethyl)oxolane-2-carboxylic acid

5-(benzotriazol-1-ylmethyl)oxolane-2-carboxylic acid (PubChem CID 62299948) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 5-(benzotriazol-1-ylmethyl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-(benzotriazol-1-ylmethyl)oxolane-2-carboxylic acid
PubChem CID62299948
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name5-(benzotriazol-1-ylmethyl)oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(Cn2nnc3ccccc32)O1
InChIInChI=1S/C12H13N3O3/c16-12(17)11-6-5-8(18-11)7-15-10-4-2-1-3-9(10)13-14-15/h1-4,8,11H,5-7H2,(H,16,17)
InChIKeySMRYQDMSTNWIFZ-UHFFFAOYSA-N
XLogP1.06
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(benzotriazol-1-ylmethyl)oxolane-2-carboxylic acid?
The IUPAC name of 5-(benzotriazol-1-ylmethyl)oxolane-2-carboxylic acid (CID 62299948) is 5-(benzotriazol-1-ylmethyl)oxolane-2-carboxylic acid.
What is the SMILES notation for 5-(benzotriazol-1-ylmethyl)oxolane-2-carboxylic acid?
The canonical SMILES for 5-(benzotriazol-1-ylmethyl)oxolane-2-carboxylic acid is O=C(O)C1CCC(Cn2nnc3ccccc32)O1.
What is the InChIKey of 5-(benzotriazol-1-ylmethyl)oxolane-2-carboxylic acid?
The InChIKey is SMRYQDMSTNWIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c16-12(17)11-6-5-8(18-11)7-15-10-4-2-1-3-9(10)13-14-15/h1-4,8,11H,5-7H2,(H,16,17).
What are the key properties of 5-(benzotriazol-1-ylmethyl)oxolane-2-carboxylic acid?
5-(benzotriazol-1-ylmethyl)oxolane-2-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzotriazol-1-ylmethyl)oxolane-2-carboxylic acid is sourced from PubChem (CID 62299948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).