3-fluoro-4-[[methyl-[(1-methyltriazol-4-yl)methyl]amino]methyl]benzoic acid

C13H15FN4O2 — CID 167744989

IUPAC3-fluoro-4-[[methyl-[(1-methyltriazol-4-yl)methyl]amino]methyl]benzoic acid
SMILESCN(Cc1cn(C)nn1)Cc1ccc(C(=O)O)cc1F
InChIInChI=1S/C13H15FN4O2/c1-17(7-11-8-18(2)16-15-11)6-10-4-3-9(13(19)20)5-12(10)14/h3-5,8H,6-7H2,1-2H3,(H,19,20)
InChIKeyAJQJFYVJPJXXMY-UHFFFAOYSA-N
MW278.29 g/mol
LogP1.28
Rot. Bonds5

About 3-fluoro-4-[[methyl-[(1-methyltriazol-4-yl)methyl]amino]methyl]benzoic acid

3-fluoro-4-[[methyl-[(1-methyltriazol-4-yl)methyl]amino]methyl]benzoic acid (PubChem CID 167744989) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is 3-fluoro-4-[[methyl-[(1-methyltriazol-4-yl)methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[[methyl-[(1-methyltriazol-4-yl)methyl]amino]methyl]benzoic acid
PubChem CID167744989
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC Name3-fluoro-4-[[methyl-[(1-methyltriazol-4-yl)methyl]amino]methyl]benzoic acid
SMILESCN(Cc1cn(C)nn1)Cc1ccc(C(=O)O)cc1F
InChIInChI=1S/C13H15FN4O2/c1-17(7-11-8-18(2)16-15-11)6-10-4-3-9(13(19)20)5-12(10)14/h3-5,8H,6-7H2,1-2H3,(H,19,20)
InChIKeyAJQJFYVJPJXXMY-UHFFFAOYSA-N
XLogP1.28
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-fluoro-4-[[methyl-[(1-methyltriazol-4-yl)methyl]amino]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-[(dimethylamino)methyl]-3-fluorobenzoic acid
CID 63068051
3-fluoro-4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzoic acid
CID 63073186
4-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluorobenzoic acid
CID 63074188
3-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]benzoic acid
CID 63072987
3-fluoro-4-[[methyl(3-methylbutyl)amino]methyl]benzoic acid
CID 63074035
3-fluoro-4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzoic acid
CID 63069441
2-[methyl-[(1-methyltriazol-4-yl)methyl]amino]ethanol
CID 115778052
2-[(1-methyltriazol-4-yl)methyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 107045044
4-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 114866855
4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzamide
CID 43458579
2-(1-methyltriazol-4-yl)acetic acid
CID 58281215
4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoic acid
CID 152880946

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[methyl-[(1-methyltriazol-4-yl)methyl]amino]methyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[[methyl-[(1-methyltriazol-4-yl)methyl]amino]methyl]benzoic acid (CID 167744989) is 3-fluoro-4-[[methyl-[(1-methyltriazol-4-yl)methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[[methyl-[(1-methyltriazol-4-yl)methyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[[methyl-[(1-methyltriazol-4-yl)methyl]amino]methyl]benzoic acid is CN(Cc1cn(C)nn1)Cc1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-[[methyl-[(1-methyltriazol-4-yl)methyl]amino]methyl]benzoic acid?
The InChIKey is AJQJFYVJPJXXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2/c1-17(7-11-8-18(2)16-15-11)6-10-4-3-9(13(19)20)5-12(10)14/h3-5,8H,6-7H2,1-2H3,(H,19,20).
What are the key properties of 3-fluoro-4-[[methyl-[(1-methyltriazol-4-yl)methyl]amino]methyl]benzoic acid?
3-fluoro-4-[[methyl-[(1-methyltriazol-4-yl)methyl]amino]methyl]benzoic acid has a molecular weight of 278.29 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[methyl-[(1-methyltriazol-4-yl)methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 167744989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).