3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid

C13H15N3O3 — CID 107460775

IUPAC3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(Cc2ccc(CO)cc2)nn1
InChIInChI=1S/C13H15N3O3/c17-9-11-3-1-10(2-4-11)7-16-8-12(14-15-16)5-6-13(18)19/h1-4,8,17H,5-7,9H2,(H,18,19)
InChIKeyFIAIEFCAIVTACS-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.84
Rot. Bonds6

About 3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid

3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid (PubChem CID 107460775) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid
PubChem CID107460775
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(Cc2ccc(CO)cc2)nn1
InChIInChI=1S/C13H15N3O3/c17-9-11-3-1-10(2-4-11)7-16-8-12(14-15-16)5-6-13(18)19/h1-4,8,17H,5-7,9H2,(H,18,19)
InChIKeyFIAIEFCAIVTACS-UHFFFAOYSA-N
XLogP0.84
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic 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

3-[1-(pyridin-4-ylmethyl)triazol-4-yl]propanoic acid
CID 107460588
3-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460595
5-[1-[(4-ethylphenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538791
5-[1-[(4-bromophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538776
5-[1-[(4-fluorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538706
3-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460898
3-[1-[(3-bromophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460638
2-amino-3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid
CID 116735055
3-[1-[(3-carbamoylphenyl)methyl]triazol-4-yl]propanoic acid
CID 107460604
3-[1-(pyridin-2-ylmethyl)triazol-4-yl]propanoic acid
CID 107460904
2-[(1-benzyltriazol-4-yl)methylamino]acetic acid
CID 102473436
3-[1-(2-fluoroethyl)triazol-4-yl]propanoic acid
CID 107461039

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid (CID 107460775) is 3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid is O=C(O)CCc1cn(Cc2ccc(CO)cc2)nn1.
What is the InChIKey of 3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid?
The InChIKey is FIAIEFCAIVTACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c17-9-11-3-1-10(2-4-11)7-16-8-12(14-15-16)5-6-13(18)19/h1-4,8,17H,5-7,9H2,(H,18,19).
What are the key properties of 3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid?
3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid has a molecular weight of 261.28 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 107460775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).