1-(2-methylprop-2-enyl)-5-pyridin-4-yltriazole-4-carboxylic acid

C12H12N4O2 — CID 82210601

IUPAC1-(2-methylprop-2-enyl)-5-pyridin-4-yltriazole-4-carboxylic acid
SMILESC=C(C)Cn1nnc(C(=O)O)c1-c1ccncc1
InChIInChI=1S/C12H12N4O2/c1-8(2)7-16-11(9-3-5-13-6-4-9)10(12(17)18)14-15-16/h3-6H,1,7H2,2H3,(H,17,18)
InChIKeyIBVVEGKNGWFHMG-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.61
Rot. Bonds4

About 1-(2-methylprop-2-enyl)-5-pyridin-4-yltriazole-4-carboxylic acid

1-(2-methylprop-2-enyl)-5-pyridin-4-yltriazole-4-carboxylic acid (PubChem CID 82210601) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-5-pyridin-4-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-5-pyridin-4-yltriazole-4-carboxylic acid
PubChem CID82210601
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name1-(2-methylprop-2-enyl)-5-pyridin-4-yltriazole-4-carboxylic acid
SMILESC=C(C)Cn1nnc(C(=O)O)c1-c1ccncc1
InChIInChI=1S/C12H12N4O2/c1-8(2)7-16-11(9-3-5-13-6-4-9)10(12(17)18)14-15-16/h3-6H,1,7H2,2H3,(H,17,18)
InChIKeyIBVVEGKNGWFHMG-UHFFFAOYSA-N
XLogP1.61
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.61
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 1-(2-methylprop-2-enyl)-5-pyridin-4-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(2-methylprop-2-enyl)-5-pyridin-4-yltriazole-4-carboxylic acid (CID 82210601) is 1-(2-methylprop-2-enyl)-5-pyridin-4-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-5-pyridin-4-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(2-methylprop-2-enyl)-5-pyridin-4-yltriazole-4-carboxylic acid is C=C(C)Cn1nnc(C(=O)O)c1-c1ccncc1.
What is the InChIKey of 1-(2-methylprop-2-enyl)-5-pyridin-4-yltriazole-4-carboxylic acid?
The InChIKey is IBVVEGKNGWFHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-8(2)7-16-11(9-3-5-13-6-4-9)10(12(17)18)14-15-16/h3-6H,1,7H2,2H3,(H,17,18).
What are the key properties of 1-(2-methylprop-2-enyl)-5-pyridin-4-yltriazole-4-carboxylic acid?
1-(2-methylprop-2-enyl)-5-pyridin-4-yltriazole-4-carboxylic acid has a molecular weight of 244.25 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-5-pyridin-4-yltriazole-4-carboxylic acid is sourced from PubChem (CID 82210601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).