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

C12H9N3O3 — CID 43330843

IUPAC3-(benzotriazol-1-ylmethyl)furan-2-carboxylic acid
SMILESO=C(O)c1occc1Cn1nnc2ccccc21
InChIInChI=1S/C12H9N3O3/c16-12(17)11-8(5-6-18-11)7-15-10-4-2-1-3-9(10)13-14-15/h1-6H,7H2,(H,16,17)
InChIKeyWOOHLFAGOYVVNV-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.77
Rot. Bonds3

About 3-(benzotriazol-1-ylmethyl)furan-2-carboxylic acid

3-(benzotriazol-1-ylmethyl)furan-2-carboxylic acid (PubChem CID 43330843) has the molecular formula C12H9N3O3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 3-(benzotriazol-1-ylmethyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name3-(benzotriazol-1-ylmethyl)furan-2-carboxylic acid
PubChem CID43330843
Molecular FormulaC12H9N3O3
Molecular Weight243.22 g/mol
Exact Mass243.06
IUPAC Name3-(benzotriazol-1-ylmethyl)furan-2-carboxylic acid
SMILESO=C(O)c1occc1Cn1nnc2ccccc21
InChIInChI=1S/C12H9N3O3/c16-12(17)11-8(5-6-18-11)7-15-10-4-2-1-3-9(10)13-14-15/h1-6H,7H2,(H,16,17)
InChIKeyWOOHLFAGOYVVNV-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 3-(benzotriazol-1-ylmethyl)furan-2-carboxylic acid?
The IUPAC name of 3-(benzotriazol-1-ylmethyl)furan-2-carboxylic acid (CID 43330843) is 3-(benzotriazol-1-ylmethyl)furan-2-carboxylic acid.
What is the SMILES notation for 3-(benzotriazol-1-ylmethyl)furan-2-carboxylic acid?
The canonical SMILES for 3-(benzotriazol-1-ylmethyl)furan-2-carboxylic acid is O=C(O)c1occc1Cn1nnc2ccccc21.
What is the InChIKey of 3-(benzotriazol-1-ylmethyl)furan-2-carboxylic acid?
The InChIKey is WOOHLFAGOYVVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3/c16-12(17)11-8(5-6-18-11)7-15-10-4-2-1-3-9(10)13-14-15/h1-6H,7H2,(H,16,17).
What are the key properties of 3-(benzotriazol-1-ylmethyl)furan-2-carboxylic acid?
3-(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 3-(benzotriazol-1-ylmethyl)furan-2-carboxylic acid is sourced from PubChem (CID 43330843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).