1-prop-2-enyl-1,2,4-triazole-3-carboxylic acid

C6H7N3O2 — CID 130572689

IUPAC1-prop-2-enyl-1,2,4-triazole-3-carboxylic acid
SMILESC=CCn1cnc(C(=O)O)n1
InChIInChI=1S/C6H7N3O2/c1-2-3-9-4-7-5(8-9)6(10)11/h2,4H,1,3H2,(H,10,11)
InChIKeyYHMWTIUVETYHKX-UHFFFAOYSA-N
MW153.14 g/mol
LogP0.16
Rot. Bonds3

About 1-prop-2-enyl-1,2,4-triazole-3-carboxylic acid

1-prop-2-enyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 130572689) has the molecular formula C6H7N3O2 and a molecular weight of 153.14 g/mol. Its IUPAC name is 1-prop-2-enyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-prop-2-enyl-1,2,4-triazole-3-carboxylic acid
PubChem CID130572689
Molecular FormulaC6H7N3O2
Molecular Weight153.14 g/mol
Exact Mass153.05
IUPAC Name1-prop-2-enyl-1,2,4-triazole-3-carboxylic acid
SMILESC=CCn1cnc(C(=O)O)n1
InChIInChI=1S/C6H7N3O2/c1-2-3-9-4-7-5(8-9)6(10)11/h2,4H,1,3H2,(H,10,11)
InChIKeyYHMWTIUVETYHKX-UHFFFAOYSA-N
XLogP0.16
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-prop-2-enyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-prop-2-enyl-1,2,4-triazole-3-carboxylic acid (CID 130572689) is 1-prop-2-enyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-prop-2-enyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-prop-2-enyl-1,2,4-triazole-3-carboxylic acid is C=CCn1cnc(C(=O)O)n1.
What is the InChIKey of 1-prop-2-enyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is YHMWTIUVETYHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O2/c1-2-3-9-4-7-5(8-9)6(10)11/h2,4H,1,3H2,(H,10,11).
What are the key properties of 1-prop-2-enyl-1,2,4-triazole-3-carboxylic acid?
1-prop-2-enyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 153.14 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 130572689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).