3-[1-(2-methylprop-2-enyl)tetrazol-5-yl]propanoic acid

C8H12N4O2 — CID 84758869

IUPAC3-[1-(2-methylprop-2-enyl)tetrazol-5-yl]propanoic acid
SMILESC=C(C)Cn1nnnc1CCC(=O)O
InChIInChI=1S/C8H12N4O2/c1-6(2)5-12-7(9-10-11-12)3-4-8(13)14/h1,3-5H2,2H3,(H,13,14)
InChIKeyKQLUFUFEJLTKEC-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.27
Rot. Bonds5

About 3-[1-(2-methylprop-2-enyl)tetrazol-5-yl]propanoic acid

3-[1-(2-methylprop-2-enyl)tetrazol-5-yl]propanoic acid (PubChem CID 84758869) has the molecular formula C8H12N4O2 and a molecular weight of 196.21 g/mol. Its IUPAC name is 3-[1-(2-methylprop-2-enyl)tetrazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-methylprop-2-enyl)tetrazol-5-yl]propanoic acid
PubChem CID84758869
Molecular FormulaC8H12N4O2
Molecular Weight196.21 g/mol
Exact Mass196.10
IUPAC Name3-[1-(2-methylprop-2-enyl)tetrazol-5-yl]propanoic acid
SMILESC=C(C)Cn1nnnc1CCC(=O)O
InChIInChI=1S/C8H12N4O2/c1-6(2)5-12-7(9-10-11-12)3-4-8(13)14/h1,3-5H2,2H3,(H,13,14)
InChIKeyKQLUFUFEJLTKEC-UHFFFAOYSA-N
XLogP0.27
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[1-(2-methylprop-2-enyl)tetrazol-5-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-(2-hydroxyethyl)tetrazol-5-yl]propanoic acid
CID 84758866
3-(1-octadecyltetrazol-5-yl)propanoic acid
CID 162532467
3-(1-but-3-enyltetrazol-5-yl)propanoic acid
CID 84758895
3-[1-(2-fluoro-2-methylpropyl)tetrazol-5-yl]propanoic acid
CID 84681639
3-[1-[2-(4-methylanilino)-2-oxoethyl]tetrazol-5-yl]propanoic acid
CID 84758832
2-[5-(2-methoxyethyl)tetrazol-1-yl]acetic acid
CID 84759092
3-[1-(cyclopentylmethyl)tetrazol-5-yl]propanoic acid
CID 84689166
3-[1-[2-oxo-2-(pyridin-2-ylamino)ethyl]tetrazol-5-yl]propanoic acid
CID 84758880
5-[[5-(2-carboxyethyl)tetrazol-1-yl]methyl]furan-2-carboxylic acid
CID 84758881
4-(1-prop-2-ynyltetrazol-5-yl)butanoic acid
CID 84750964
3-[1-(3,5-dimethylphenyl)tetrazol-5-yl]propanoic acid
CID 82295190
2-[5-(diethylaminomethyl)tetrazol-1-yl]acetic acid
CID 139677811

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methylprop-2-enyl)tetrazol-5-yl]propanoic acid?
The IUPAC name of 3-[1-(2-methylprop-2-enyl)tetrazol-5-yl]propanoic acid (CID 84758869) is 3-[1-(2-methylprop-2-enyl)tetrazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-methylprop-2-enyl)tetrazol-5-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-methylprop-2-enyl)tetrazol-5-yl]propanoic acid is C=C(C)Cn1nnnc1CCC(=O)O.
What is the InChIKey of 3-[1-(2-methylprop-2-enyl)tetrazol-5-yl]propanoic acid?
The InChIKey is KQLUFUFEJLTKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2/c1-6(2)5-12-7(9-10-11-12)3-4-8(13)14/h1,3-5H2,2H3,(H,13,14).
What are the key properties of 3-[1-(2-methylprop-2-enyl)tetrazol-5-yl]propanoic acid?
3-[1-(2-methylprop-2-enyl)tetrazol-5-yl]propanoic acid has a molecular weight of 196.21 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methylprop-2-enyl)tetrazol-5-yl]propanoic acid is sourced from PubChem (CID 84758869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).