3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid

C12H14N4O2 — CID 103263491

IUPAC3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCCn2ccnn2)c1
InChIInChI=1S/C12H14N4O2/c17-12(18)11-3-1-2-10(8-11)9-13-4-6-16-7-5-14-15-16/h1-3,5,7-8,13H,4,6,9H2,(H,17,18)
InChIKeyTYMVKNCZSCJOJR-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.77
Rot. Bonds6

About 3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid

3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid (PubChem CID 103263491) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid
PubChem CID103263491
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCCn2ccnn2)c1
InChIInChI=1S/C12H14N4O2/c17-12(18)11-3-1-2-10(8-11)9-13-4-6-16-7-5-14-15-16/h1-3,5,7-8,13H,4,6,9H2,(H,17,18)
InChIKeyTYMVKNCZSCJOJR-UHFFFAOYSA-N
XLogP0.77
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic 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

4-fluoro-3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid
CID 107453283
3-[(2-pyrazol-1-ylethylamino)methyl]benzamide
CID 61462987
3-[(2-pyrido[3,4-b]indol-9-ylethylamino)methyl]benzoic acid
CID 139211454
3-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]benzoic acid
CID 122030247
3-[[2-(4-bromophenyl)ethylamino]methyl]benzoic acid
CID 115221812
3-[(but-3-ynylamino)methyl]benzoic acid
CID 103251109
(3S)-3-hydroxy-1-(2-phenylethyl)-3-[[2-(triazol-1-yl)ethylamino]methyl]piperidin-2-one
CID 95196906
3-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid
CID 103263214
3-[(2-tert-butylsulfanylethylamino)methyl]benzoic acid
CID 122032063
N-[[4-(methoxymethyl)phenyl]methyl]-2-(triazol-1-yl)ethanamine
CID 113375117
3-[[3-(2-phenylethoxy)propylamino]methyl]benzoic acid
CID 122030496
3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845585

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid?
The IUPAC name of 3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid (CID 103263491) is 3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid is O=C(O)c1cccc(CNCCn2ccnn2)c1.
What is the InChIKey of 3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid?
The InChIKey is TYMVKNCZSCJOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c17-12(18)11-3-1-2-10(8-11)9-13-4-6-16-7-5-14-15-16/h1-3,5,7-8,13H,4,6,9H2,(H,17,18).
What are the key properties of 3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid?
3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid has a molecular weight of 246.27 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid is sourced from PubChem (CID 103263491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).