5-[(5-phenyltriazol-1-yl)methyl]furan-2-carboxylic acid

C14H11N3O3 — CID 82221917

IUPAC5-[(5-phenyltriazol-1-yl)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2nncc2-c2ccccc2)o1
InChIInChI=1S/C14H11N3O3/c18-14(19)13-7-6-11(20-13)9-17-12(8-15-16-17)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
InChIKeyIHQBKVXRIOXUNG-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.28
Rot. Bonds4

About 5-[(5-phenyltriazol-1-yl)methyl]furan-2-carboxylic acid

5-[(5-phenyltriazol-1-yl)methyl]furan-2-carboxylic acid (PubChem CID 82221917) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 5-[(5-phenyltriazol-1-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(5-phenyltriazol-1-yl)methyl]furan-2-carboxylic acid
PubChem CID82221917
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Name5-[(5-phenyltriazol-1-yl)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2nncc2-c2ccccc2)o1
InChIInChI=1S/C14H11N3O3/c18-14(19)13-7-6-11(20-13)9-17-12(8-15-16-17)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
InChIKeyIHQBKVXRIOXUNG-UHFFFAOYSA-N
XLogP2.28
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(5-phenyltriazol-1-yl)methyl]furan-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(6-oxopyridazin-1-yl)methyl]furan-2-carboxylic acid
CID 62851184
5-[[5-(2-fluorophenyl)tetrazol-1-yl]methyl]furan-2-carboxylic acid
CID 84759076
3-[[5-(3-aminophenyl)triazol-1-yl]methyl]benzoic acid
CID 82204376
5-[(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-carboxylic acid
CID 24909103
5-[(2-methyl-5-pyridin-3-ylpyrrol-1-yl)methyl]furan-2-carboxylic acid
CID 91673150
1-[(2-bromophenyl)methyl]-5-phenyltriazole
CID 14612090
1-[(3-methylphenyl)methyl]-5-phenyltriazole
CID 14612081
5-[[4-(4-aminophenyl)-2-oxo-1,3-thiazol-3-yl]methyl]furan-2-carboxylic acid
CID 94968811
5-[[5-(2-carboxyethyl)tetrazol-1-yl]methyl]furan-2-carboxylic acid
CID 84758881
5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]furan-2-carboxylic acid
CID 62937679
5-(3-methyltriazol-4-yl)furan-2-carboxylic acid
CID 114689460
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylic acid
CID 736773

Frequently Asked Questions

What is the IUPAC name of 5-[(5-phenyltriazol-1-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(5-phenyltriazol-1-yl)methyl]furan-2-carboxylic acid (CID 82221917) is 5-[(5-phenyltriazol-1-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(5-phenyltriazol-1-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(5-phenyltriazol-1-yl)methyl]furan-2-carboxylic acid is O=C(O)c1ccc(Cn2nncc2-c2ccccc2)o1.
What is the InChIKey of 5-[(5-phenyltriazol-1-yl)methyl]furan-2-carboxylic acid?
The InChIKey is IHQBKVXRIOXUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c18-14(19)13-7-6-11(20-13)9-17-12(8-15-16-17)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19).
What are the key properties of 5-[(5-phenyltriazol-1-yl)methyl]furan-2-carboxylic acid?
5-[(5-phenyltriazol-1-yl)methyl]furan-2-carboxylic acid has a molecular weight of 269.26 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-phenyltriazol-1-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 82221917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).