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

C11H7N3O3 — CID 62204394

IUPAC5-(benzotriazol-1-yl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(-n2nnc3ccccc32)o1
InChIInChI=1S/C11H7N3O3/c15-11(16)9-5-6-10(17-9)14-8-4-2-1-3-7(8)12-13-14/h1-6H,(H,15,16)
InChIKeyKTRXBRBSUHLHSR-UHFFFAOYSA-N
MW229.20 g/mol
LogP1.71
Rot. Bonds2

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

5-(benzotriazol-1-yl)furan-2-carboxylic acid (PubChem CID 62204394) has the molecular formula C11H7N3O3 and a molecular weight of 229.20 g/mol. Its IUPAC name is 5-(benzotriazol-1-yl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(benzotriazol-1-yl)furan-2-carboxylic acid
PubChem CID62204394
Molecular FormulaC11H7N3O3
Molecular Weight229.20 g/mol
Exact Mass229.05
IUPAC Name5-(benzotriazol-1-yl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(-n2nnc3ccccc32)o1
InChIInChI=1S/C11H7N3O3/c15-11(16)9-5-6-10(17-9)14-8-4-2-1-3-7(8)12-13-14/h1-6H,(H,15,16)
InChIKeyKTRXBRBSUHLHSR-UHFFFAOYSA-N
XLogP1.71
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-Furoyl)-1H-benzotriazole
CID 792914
1-(Furan-2-yl)benzotriazole
CID 4359244
5-[(5,6-Difluorobenzotriazol-1-yl)methyl]furan-2-carboxylic acid
CID 82146590
1-(5-nitro-2-furoyl)-1H-1,2,3-benzotriazole
CID 840000
5-(benzotriazol-1-yl)-N-methylfuran-2-carboxamide
CID 70964361
5-(Benzotriazol-1-yl)-4-tert-butylfuran-2-carbaldehyde
CID 89733298
1-(Benzotriazol-1-yl)propyl furan-2-carboxylate
CID 3296414
1H-benzotriazol-1-yl(5-methylfuran-2-yl)methanone
CID 5166982
1-(1H-Benzotriazol-1-yl)ethyl 2-furancarboxylate
CID 12244631
1H-benzotriazol-1-ylmethyl furan-2-carboxylate
CID 16478349
5-(Benzotriazol-1-ylmethyl)furan-2-carboxylic acid
CID 43145810
3-(Benzotriazol-1-ylmethyl)furan-2-carboxylic acid
CID 43330843

Frequently Asked Questions

What is the IUPAC name of 5-(benzotriazol-1-yl)furan-2-carboxylic acid?
The IUPAC name of 5-(benzotriazol-1-yl)furan-2-carboxylic acid (CID 62204394) is 5-(benzotriazol-1-yl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(benzotriazol-1-yl)furan-2-carboxylic acid?
The canonical SMILES for 5-(benzotriazol-1-yl)furan-2-carboxylic acid is O=C(O)c1ccc(-n2nnc3ccccc32)o1.
What is the InChIKey of 5-(benzotriazol-1-yl)furan-2-carboxylic acid?
The InChIKey is KTRXBRBSUHLHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O3/c15-11(16)9-5-6-10(17-9)14-8-4-2-1-3-7(8)12-13-14/h1-6H,(H,15,16).
What are the key properties of 5-(benzotriazol-1-yl)furan-2-carboxylic acid?
5-(benzotriazol-1-yl)furan-2-carboxylic acid has a molecular weight of 229.20 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzotriazol-1-yl)furan-2-carboxylic acid is sourced from PubChem (CID 62204394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).