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

C12H9N3O3 — CID 43145810

IUPAC5-(benzotriazol-1-ylmethyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2nnc3ccccc32)o1
InChIInChI=1S/C12H9N3O3/c16-12(17)11-6-5-8(18-11)7-15-10-4-2-1-3-9(10)13-14-15/h1-6H,7H2,(H,16,17)
InChIKeyQEHOCTBUMXNMNE-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.77
Rot. Bonds3

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

5-(benzotriazol-1-ylmethyl)furan-2-carboxylic acid (PubChem CID 43145810) has the molecular formula C12H9N3O3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 5-(benzotriazol-1-ylmethyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(benzotriazol-1-ylmethyl)furan-2-carboxylic acid
PubChem CID43145810
Molecular FormulaC12H9N3O3
Molecular Weight243.22 g/mol
Exact Mass243.06
IUPAC Name5-(benzotriazol-1-ylmethyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2nnc3ccccc32)o1
InChIInChI=1S/C12H9N3O3/c16-12(17)11-6-5-8(18-11)7-15-10-4-2-1-3-9(10)13-14-15/h1-6H,7H2,(H,16,17)
InChIKeyQEHOCTBUMXNMNE-UHFFFAOYSA-N
XLogP1.77
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.77
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)furan-2-carboxylic acid?
The IUPAC name of 5-(benzotriazol-1-ylmethyl)furan-2-carboxylic acid (CID 43145810) is 5-(benzotriazol-1-ylmethyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(benzotriazol-1-ylmethyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(benzotriazol-1-ylmethyl)furan-2-carboxylic acid is O=C(O)c1ccc(Cn2nnc3ccccc32)o1.
What is the InChIKey of 5-(benzotriazol-1-ylmethyl)furan-2-carboxylic acid?
The InChIKey is QEHOCTBUMXNMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3/c16-12(17)11-6-5-8(18-11)7-15-10-4-2-1-3-9(10)13-14-15/h1-6H,7H2,(H,16,17).
What are the key properties of 5-(benzotriazol-1-ylmethyl)furan-2-carboxylic acid?
5-(benzotriazol-1-ylmethyl)furan-2-carboxylic acid has a molecular weight of 243.22 g/mol, XLogP of 1.77, 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)furan-2-carboxylic acid is sourced from PubChem (CID 43145810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).