3-[[5-(3-aminophenyl)triazol-1-yl]methyl]benzoic acid

C16H14N4O2 — CID 82204376

IUPAC3-[[5-(3-aminophenyl)triazol-1-yl]methyl]benzoic acid
SMILESNc1cccc(-c2cnnn2Cc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C16H14N4O2/c17-14-6-2-4-12(8-14)15-9-18-19-20(15)10-11-3-1-5-13(7-11)16(21)22/h1-9H,10,17H2,(H,21,22)
InChIKeyUWZTUBJXHYMHNN-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.27
Rot. Bonds4

About 3-[[5-(3-aminophenyl)triazol-1-yl]methyl]benzoic acid

3-[[5-(3-aminophenyl)triazol-1-yl]methyl]benzoic acid (PubChem CID 82204376) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-[[5-(3-aminophenyl)triazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-(3-aminophenyl)triazol-1-yl]methyl]benzoic acid
PubChem CID82204376
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name3-[[5-(3-aminophenyl)triazol-1-yl]methyl]benzoic acid
SMILESNc1cccc(-c2cnnn2Cc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C16H14N4O2/c17-14-6-2-4-12(8-14)15-9-18-19-20(15)10-11-3-1-5-13(7-11)16(21)22/h1-9H,10,17H2,(H,21,22)
InChIKeyUWZTUBJXHYMHNN-UHFFFAOYSA-N
XLogP2.27
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(5-thiophen-2-yltriazol-1-yl)methyl]benzoic acid
CID 82222339
1-[(3-methylphenyl)methyl]-5-phenyltriazole
CID 14612081
3-[(5-phenyltriazol-1-yl)methyl]benzonitrile
CID 82221921
5-[(5-phenyltriazol-1-yl)methyl]furan-2-carboxylic acid
CID 82221917
3-[(5-tert-butyltetrazol-1-yl)methyl]benzoic acid
CID 154745533
3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 76973010
3-[(4-carbamoyl-5-methyltriazol-1-yl)methyl]benzoic acid
CID 82204374
3-aminobenzoic acid;azane
CID 159954068
3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzoic acid
CID 174424162
3-[(3,5-dioxo-6-phenyl-1,2,4-triazin-2-yl)methyl]benzoic acid
CID 82554445
3-[(2-aminobenzimidazol-1-yl)methyl]benzoic acid
CID 82358949
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-aminophenyl)triazol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[5-(3-aminophenyl)triazol-1-yl]methyl]benzoic acid (CID 82204376) is 3-[[5-(3-aminophenyl)triazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[5-(3-aminophenyl)triazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[5-(3-aminophenyl)triazol-1-yl]methyl]benzoic acid is Nc1cccc(-c2cnnn2Cc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[[5-(3-aminophenyl)triazol-1-yl]methyl]benzoic acid?
The InChIKey is UWZTUBJXHYMHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c17-14-6-2-4-12(8-14)15-9-18-19-20(15)10-11-3-1-5-13(7-11)16(21)22/h1-9H,10,17H2,(H,21,22).
What are the key properties of 3-[[5-(3-aminophenyl)triazol-1-yl]methyl]benzoic acid?
3-[[5-(3-aminophenyl)triazol-1-yl]methyl]benzoic acid has a molecular weight of 294.31 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-aminophenyl)triazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 82204376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).