4-(1-prop-2-ynyltetrazol-5-yl)butanoic acid

C8H10N4O2 — CID 84750964

IUPAC4-(1-prop-2-ynyltetrazol-5-yl)butanoic acid
SMILESC#CCn1nnnc1CCCC(=O)O
InChIInChI=1S/C8H10N4O2/c1-2-6-12-7(9-10-11-12)4-3-5-8(13)14/h1H,3-6H2,(H,13,14)
InChIKeyHJDKCGCJVVYLJG-UHFFFAOYSA-N
MW194.19 g/mol
LogP-0.29
Rot. Bonds5

About 4-(1-prop-2-ynyltetrazol-5-yl)butanoic acid

4-(1-prop-2-ynyltetrazol-5-yl)butanoic acid (PubChem CID 84750964) has the molecular formula C8H10N4O2 and a molecular weight of 194.19 g/mol. Its IUPAC name is 4-(1-prop-2-ynyltetrazol-5-yl)butanoic acid.

Molecular Properties

Compound Name4-(1-prop-2-ynyltetrazol-5-yl)butanoic acid
PubChem CID84750964
Molecular FormulaC8H10N4O2
Molecular Weight194.19 g/mol
Exact Mass194.08
IUPAC Name4-(1-prop-2-ynyltetrazol-5-yl)butanoic acid
SMILESC#CCn1nnnc1CCCC(=O)O
InChIInChI=1S/C8H10N4O2/c1-2-6-12-7(9-10-11-12)4-3-5-8(13)14/h1H,3-6H2,(H,13,14)
InChIKeyHJDKCGCJVVYLJG-UHFFFAOYSA-N
XLogP-0.29
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-prop-2-ynyltetrazol-5-yl)butanoic acid?
The IUPAC name of 4-(1-prop-2-ynyltetrazol-5-yl)butanoic acid (CID 84750964) is 4-(1-prop-2-ynyltetrazol-5-yl)butanoic acid.
What is the SMILES notation for 4-(1-prop-2-ynyltetrazol-5-yl)butanoic acid?
The canonical SMILES for 4-(1-prop-2-ynyltetrazol-5-yl)butanoic acid is C#CCn1nnnc1CCCC(=O)O.
What is the InChIKey of 4-(1-prop-2-ynyltetrazol-5-yl)butanoic acid?
The InChIKey is HJDKCGCJVVYLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2/c1-2-6-12-7(9-10-11-12)4-3-5-8(13)14/h1H,3-6H2,(H,13,14).
What are the key properties of 4-(1-prop-2-ynyltetrazol-5-yl)butanoic acid?
4-(1-prop-2-ynyltetrazol-5-yl)butanoic acid has a molecular weight of 194.19 g/mol, XLogP of -0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-prop-2-ynyltetrazol-5-yl)butanoic acid is sourced from PubChem (CID 84750964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).