3-[1-(3-cyanophenyl)triazol-4-yl]propanoic acid

C12H10N4O2 — CID 82369420

IUPAC3-[1-(3-cyanophenyl)triazol-4-yl]propanoic acid
SMILESN#Cc1cccc(-n2cc(CCC(=O)O)nn2)c1
InChIInChI=1S/C12H10N4O2/c13-7-9-2-1-3-11(6-9)16-8-10(14-15-16)4-5-12(17)18/h1-3,6,8H,4-5H2,(H,17,18)
InChIKeyZFNLIOPPVMPYRP-UHFFFAOYSA-N
MW242.24 g/mol
LogP1.16
Rot. Bonds4

About 3-[1-(3-cyanophenyl)triazol-4-yl]propanoic acid

3-[1-(3-cyanophenyl)triazol-4-yl]propanoic acid (PubChem CID 82369420) has the molecular formula C12H10N4O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 3-[1-(3-cyanophenyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-cyanophenyl)triazol-4-yl]propanoic acid
PubChem CID82369420
Molecular FormulaC12H10N4O2
Molecular Weight242.24 g/mol
Exact Mass242.08
IUPAC Name3-[1-(3-cyanophenyl)triazol-4-yl]propanoic acid
SMILESN#Cc1cccc(-n2cc(CCC(=O)O)nn2)c1
InChIInChI=1S/C12H10N4O2/c13-7-9-2-1-3-11(6-9)16-8-10(14-15-16)4-5-12(17)18/h1-3,6,8H,4-5H2,(H,17,18)
InChIKeyZFNLIOPPVMPYRP-UHFFFAOYSA-N
XLogP1.16
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[1-(3-cyanophenyl)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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-cyanophenyl)triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(3-cyanophenyl)triazol-4-yl]propanoic acid (CID 82369420) is 3-[1-(3-cyanophenyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-cyanophenyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-cyanophenyl)triazol-4-yl]propanoic acid is N#Cc1cccc(-n2cc(CCC(=O)O)nn2)c1.
What is the InChIKey of 3-[1-(3-cyanophenyl)triazol-4-yl]propanoic acid?
The InChIKey is ZFNLIOPPVMPYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2/c13-7-9-2-1-3-11(6-9)16-8-10(14-15-16)4-5-12(17)18/h1-3,6,8H,4-5H2,(H,17,18).
What are the key properties of 3-[1-(3-cyanophenyl)triazol-4-yl]propanoic acid?
3-[1-(3-cyanophenyl)triazol-4-yl]propanoic acid has a molecular weight of 242.24 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-cyanophenyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 82369420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).