3-(3-benzyltriazol-4-yl)propanoic acid

C12H13N3O2 — CID 83644743

IUPAC3-(3-benzyltriazol-4-yl)propanoic acid
SMILESO=C(O)CCc1cnnn1Cc1ccccc1
InChIInChI=1S/C12H13N3O2/c16-12(17)7-6-11-8-13-14-15(11)9-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,16,17)
InChIKeyYGPPVLYHRXQYQI-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.34
Rot. Bonds5

About 3-(3-benzyltriazol-4-yl)propanoic acid

3-(3-benzyltriazol-4-yl)propanoic acid (PubChem CID 83644743) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is 3-(3-benzyltriazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-benzyltriazol-4-yl)propanoic acid
PubChem CID83644743
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Name3-(3-benzyltriazol-4-yl)propanoic acid
SMILESO=C(O)CCc1cnnn1Cc1ccccc1
InChIInChI=1S/C12H13N3O2/c16-12(17)7-6-11-8-13-14-15(11)9-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,16,17)
InChIKeyYGPPVLYHRXQYQI-UHFFFAOYSA-N
XLogP1.34
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(3-benzyltriazol-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-(3-benzyltriazol-4-yl)propan-1-ol
CID 178053444
2-(3-benzyltriazol-4-yl)ethanamine;hydrochloride
CID 90489043
3-(3-benzyltriazol-4-yl)propan-1-amine
CID 84681932
3-(3-benzyltriazol-4-yl)-2-methylpropanoic acid
CID 84705120
methyl 3-benzyltriazole-4-carboxylate
CID 12651410
2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetic acid
CID 146286819
methyl (2R)-2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetate
CID 146286822
[3-[(3-chlorophenyl)methyl]triazol-4-yl]methanol
CID 82203683
lanthanum;3-phenylpropanoic acid
CID 174887955
2-(3-benzyltriazol-4-yl)propan-2-ol
CID 11687175
2-[3-[(4-bromophenyl)methyl]triazol-4-yl]ethanamine
CID 82203608
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982

Frequently Asked Questions

What is the IUPAC name of 3-(3-benzyltriazol-4-yl)propanoic acid?
The IUPAC name of 3-(3-benzyltriazol-4-yl)propanoic acid (CID 83644743) is 3-(3-benzyltriazol-4-yl)propanoic acid.
What is the SMILES notation for 3-(3-benzyltriazol-4-yl)propanoic acid?
The canonical SMILES for 3-(3-benzyltriazol-4-yl)propanoic acid is O=C(O)CCc1cnnn1Cc1ccccc1.
What is the InChIKey of 3-(3-benzyltriazol-4-yl)propanoic acid?
The InChIKey is YGPPVLYHRXQYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c16-12(17)7-6-11-8-13-14-15(11)9-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,16,17).
What are the key properties of 3-(3-benzyltriazol-4-yl)propanoic acid?
3-(3-benzyltriazol-4-yl)propanoic acid has a molecular weight of 231.26 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzyltriazol-4-yl)propanoic acid is sourced from PubChem (CID 83644743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).