5-[(5-fluorobenzotriazol-2-yl)methyl]furan-2-carboxylic acid

C12H8FN3O3 — CID 83968900

IUPAC5-[(5-fluorobenzotriazol-2-yl)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2nc3ccc(F)cc3n2)o1
InChIInChI=1S/C12H8FN3O3/c13-7-1-3-9-10(5-7)15-16(14-9)6-8-2-4-11(19-8)12(17)18/h1-5H,6H2,(H,17,18)
InChIKeyGSFFGTPDJLAPEL-UHFFFAOYSA-N
MW261.21 g/mol
LogP1.91
Rot. Bonds3

About 5-[(5-fluorobenzotriazol-2-yl)methyl]furan-2-carboxylic acid

5-[(5-fluorobenzotriazol-2-yl)methyl]furan-2-carboxylic acid (PubChem CID 83968900) has the molecular formula C12H8FN3O3 and a molecular weight of 261.21 g/mol. Its IUPAC name is 5-[(5-fluorobenzotriazol-2-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(5-fluorobenzotriazol-2-yl)methyl]furan-2-carboxylic acid
PubChem CID83968900
Molecular FormulaC12H8FN3O3
Molecular Weight261.21 g/mol
Exact Mass261.05
IUPAC Name5-[(5-fluorobenzotriazol-2-yl)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2nc3ccc(F)cc3n2)o1
InChIInChI=1S/C12H8FN3O3/c13-7-1-3-9-10(5-7)15-16(14-9)6-8-2-4-11(19-8)12(17)18/h1-5H,6H2,(H,17,18)
InChIKeyGSFFGTPDJLAPEL-UHFFFAOYSA-N
XLogP1.91
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(5,6-dimethoxybenzotriazol-2-yl)methyl]furan-2-carboxylic acid
CID 82096669
5-[(3-fluorophenyl)methyl]furan-2-carboxylic acid
CID 83641773
5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carboxylic acid
CID 17024853
2-[2-[(5-acetylfuran-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-(3-fluorophenyl)-1,3-oxazole-4-carboxylic acid
CID 67367071
5-[(6-fluoro-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid
CID 94743679
5-(fluoromethyl)furan-2-carboxylic acid
CID 18507676
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylic acid
CID 736773
methyl 5-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]furan-2-carboxylate
CID 7987708
5-[(6-methylimidazo[4,5-b]pyridin-3-yl)methyl]furan-2-carboxylic acid
CID 82061397
5-[[[2-(3-fluorophenyl)acetyl]amino]methyl]furan-2-carboxylic acid
CID 84586226
5-[(5-phenyltriazol-1-yl)methyl]furan-2-carboxylic acid
CID 82221917
5-[(6-oxopyridazin-1-yl)methyl]furan-2-carboxylic acid
CID 62851184

Frequently Asked Questions

What is the IUPAC name of 5-[(5-fluorobenzotriazol-2-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(5-fluorobenzotriazol-2-yl)methyl]furan-2-carboxylic acid (CID 83968900) is 5-[(5-fluorobenzotriazol-2-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(5-fluorobenzotriazol-2-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(5-fluorobenzotriazol-2-yl)methyl]furan-2-carboxylic acid is O=C(O)c1ccc(Cn2nc3ccc(F)cc3n2)o1.
What is the InChIKey of 5-[(5-fluorobenzotriazol-2-yl)methyl]furan-2-carboxylic acid?
The InChIKey is GSFFGTPDJLAPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O3/c13-7-1-3-9-10(5-7)15-16(14-9)6-8-2-4-11(19-8)12(17)18/h1-5H,6H2,(H,17,18).
What are the key properties of 5-[(5-fluorobenzotriazol-2-yl)methyl]furan-2-carboxylic acid?
5-[(5-fluorobenzotriazol-2-yl)methyl]furan-2-carboxylic acid has a molecular weight of 261.21 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-fluorobenzotriazol-2-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 83968900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).