3-(1-but-3-enyltetrazol-5-yl)propanoic acid

C8H12N4O2 — CID 84758895

IUPAC3-(1-but-3-enyltetrazol-5-yl)propanoic acid
SMILESC=CCCn1nnnc1CCC(=O)O
InChIInChI=1S/C8H12N4O2/c1-2-3-6-12-7(9-10-11-12)4-5-8(13)14/h2H,1,3-6H2,(H,13,14)
InChIKeyDXDUSMCFCSSADZ-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.27
Rot. Bonds6

About 3-(1-but-3-enyltetrazol-5-yl)propanoic acid

3-(1-but-3-enyltetrazol-5-yl)propanoic acid (PubChem CID 84758895) has the molecular formula C8H12N4O2 and a molecular weight of 196.21 g/mol. Its IUPAC name is 3-(1-but-3-enyltetrazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-but-3-enyltetrazol-5-yl)propanoic acid
PubChem CID84758895
Molecular FormulaC8H12N4O2
Molecular Weight196.21 g/mol
Exact Mass196.10
IUPAC Name3-(1-but-3-enyltetrazol-5-yl)propanoic acid
SMILESC=CCCn1nnnc1CCC(=O)O
InChIInChI=1S/C8H12N4O2/c1-2-3-6-12-7(9-10-11-12)4-5-8(13)14/h2H,1,3-6H2,(H,13,14)
InChIKeyDXDUSMCFCSSADZ-UHFFFAOYSA-N
XLogP0.27
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-but-3-enyltetrazol-5-yl)propanoic acid?
The IUPAC name of 3-(1-but-3-enyltetrazol-5-yl)propanoic acid (CID 84758895) is 3-(1-but-3-enyltetrazol-5-yl)propanoic acid.
What is the SMILES notation for 3-(1-but-3-enyltetrazol-5-yl)propanoic acid?
The canonical SMILES for 3-(1-but-3-enyltetrazol-5-yl)propanoic acid is C=CCCn1nnnc1CCC(=O)O.
What is the InChIKey of 3-(1-but-3-enyltetrazol-5-yl)propanoic acid?
The InChIKey is DXDUSMCFCSSADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2/c1-2-3-6-12-7(9-10-11-12)4-5-8(13)14/h2H,1,3-6H2,(H,13,14).
What are the key properties of 3-(1-but-3-enyltetrazol-5-yl)propanoic acid?
3-(1-but-3-enyltetrazol-5-yl)propanoic acid has a molecular weight of 196.21 g/mol, XLogP of 0.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-but-3-enyltetrazol-5-yl)propanoic acid is sourced from PubChem (CID 84758895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).