1-(1-prop-2-enoylpiperidin-4-yl)triazole-4-carboxylic acid

C11H14N4O3 — CID 155822937

IUPAC1-(1-prop-2-enoylpiperidin-4-yl)triazole-4-carboxylic acid
SMILESC=CC(=O)N1CCC(n2cc(C(=O)O)nn2)CC1
InChIInChI=1S/C11H14N4O3/c1-2-10(16)14-5-3-8(4-6-14)15-7-9(11(17)18)12-13-15/h2,7-8H,1,3-6H2,(H,17,18)
InChIKeyWHFLZAJNHNWYPC-UHFFFAOYSA-N
MW250.26 g/mol
LogP0.33
Rot. Bonds3

About 1-(1-prop-2-enoylpiperidin-4-yl)triazole-4-carboxylic acid

1-(1-prop-2-enoylpiperidin-4-yl)triazole-4-carboxylic acid (PubChem CID 155822937) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 1-(1-prop-2-enoylpiperidin-4-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1-prop-2-enoylpiperidin-4-yl)triazole-4-carboxylic acid
PubChem CID155822937
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name1-(1-prop-2-enoylpiperidin-4-yl)triazole-4-carboxylic acid
SMILESC=CC(=O)N1CCC(n2cc(C(=O)O)nn2)CC1
InChIInChI=1S/C11H14N4O3/c1-2-10(16)14-5-3-8(4-6-14)15-7-9(11(17)18)12-13-15/h2,7-8H,1,3-6H2,(H,17,18)
InChIKeyWHFLZAJNHNWYPC-UHFFFAOYSA-N
XLogP0.33
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-prop-2-enoylpiperidin-4-yl)triazole-4-carboxylic acid?
The IUPAC name of 1-(1-prop-2-enoylpiperidin-4-yl)triazole-4-carboxylic acid (CID 155822937) is 1-(1-prop-2-enoylpiperidin-4-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(1-prop-2-enoylpiperidin-4-yl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(1-prop-2-enoylpiperidin-4-yl)triazole-4-carboxylic acid is C=CC(=O)N1CCC(n2cc(C(=O)O)nn2)CC1.
What is the InChIKey of 1-(1-prop-2-enoylpiperidin-4-yl)triazole-4-carboxylic acid?
The InChIKey is WHFLZAJNHNWYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-2-10(16)14-5-3-8(4-6-14)15-7-9(11(17)18)12-13-15/h2,7-8H,1,3-6H2,(H,17,18).
What are the key properties of 1-(1-prop-2-enoylpiperidin-4-yl)triazole-4-carboxylic acid?
1-(1-prop-2-enoylpiperidin-4-yl)triazole-4-carboxylic acid has a molecular weight of 250.26 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-prop-2-enoylpiperidin-4-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 155822937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).