5-but-3-ynyl-2H-triazole-4-carboxylic acid

C7H7N3O2 — CID 130455830

IUPAC5-but-3-ynyl-2H-triazole-4-carboxylic acid
SMILESC#CCCc1n[nH]nc1C(=O)O
InChIInChI=1S/C7H7N3O2/c1-2-3-4-5-6(7(11)12)9-10-8-5/h1H,3-4H2,(H,11,12)(H,8,9,10)
InChIKeyGOXUVRUGGYCKLA-UHFFFAOYSA-N
MW165.15 g/mol
LogP0.07
Rot. Bonds3

About 5-but-3-ynyl-2H-triazole-4-carboxylic acid

5-but-3-ynyl-2H-triazole-4-carboxylic acid (PubChem CID 130455830) has the molecular formula C7H7N3O2 and a molecular weight of 165.15 g/mol. Its IUPAC name is 5-but-3-ynyl-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-but-3-ynyl-2H-triazole-4-carboxylic acid
PubChem CID130455830
Molecular FormulaC7H7N3O2
Molecular Weight165.15 g/mol
Exact Mass165.05
IUPAC Name5-but-3-ynyl-2H-triazole-4-carboxylic acid
SMILESC#CCCc1n[nH]nc1C(=O)O
InChIInChI=1S/C7H7N3O2/c1-2-3-4-5-6(7(11)12)9-10-8-5/h1H,3-4H2,(H,11,12)(H,8,9,10)
InChIKeyGOXUVRUGGYCKLA-UHFFFAOYSA-N
XLogP0.07
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-but-3-ynyl-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-but-3-ynyl-2H-triazole-4-carboxylic acid (CID 130455830) is 5-but-3-ynyl-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-but-3-ynyl-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-but-3-ynyl-2H-triazole-4-carboxylic acid is C#CCCc1n[nH]nc1C(=O)O.
What is the InChIKey of 5-but-3-ynyl-2H-triazole-4-carboxylic acid?
The InChIKey is GOXUVRUGGYCKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2/c1-2-3-4-5-6(7(11)12)9-10-8-5/h1H,3-4H2,(H,11,12)(H,8,9,10).
What are the key properties of 5-but-3-ynyl-2H-triazole-4-carboxylic acid?
5-but-3-ynyl-2H-triazole-4-carboxylic acid has a molecular weight of 165.15 g/mol, XLogP of 0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-ynyl-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 130455830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).