5-methyl-2-prop-2-enyltriazole-4-carboxylic acid

C7H9N3O2 — CID 163890283

IUPAC5-methyl-2-prop-2-enyltriazole-4-carboxylic acid
SMILESC=CCn1nc(C)c(C(=O)O)n1
InChIInChI=1S/C7H9N3O2/c1-3-4-10-8-5(2)6(9-10)7(11)12/h3H,1,4H2,2H3,(H,11,12)
InChIKeyQAYPNCORWIVOMX-UHFFFAOYSA-N
MW167.17 g/mol
LogP0.47
Rot. Bonds3

About 5-methyl-2-prop-2-enyltriazole-4-carboxylic acid

5-methyl-2-prop-2-enyltriazole-4-carboxylic acid (PubChem CID 163890283) has the molecular formula C7H9N3O2 and a molecular weight of 167.17 g/mol. Its IUPAC name is 5-methyl-2-prop-2-enyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-prop-2-enyltriazole-4-carboxylic acid
PubChem CID163890283
Molecular FormulaC7H9N3O2
Molecular Weight167.17 g/mol
Exact Mass167.07
IUPAC Name5-methyl-2-prop-2-enyltriazole-4-carboxylic acid
SMILESC=CCn1nc(C)c(C(=O)O)n1
InChIInChI=1S/C7H9N3O2/c1-3-4-10-8-5(2)6(9-10)7(11)12/h3H,1,4H2,2H3,(H,11,12)
InChIKeyQAYPNCORWIVOMX-UHFFFAOYSA-N
XLogP0.47
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 50.47
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 5-methyl-2-prop-2-enyltriazole-4-carboxylic acid?
The IUPAC name of 5-methyl-2-prop-2-enyltriazole-4-carboxylic acid (CID 163890283) is 5-methyl-2-prop-2-enyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-2-prop-2-enyltriazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-2-prop-2-enyltriazole-4-carboxylic acid is C=CCn1nc(C)c(C(=O)O)n1.
What is the InChIKey of 5-methyl-2-prop-2-enyltriazole-4-carboxylic acid?
The InChIKey is QAYPNCORWIVOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2/c1-3-4-10-8-5(2)6(9-10)7(11)12/h3H,1,4H2,2H3,(H,11,12).
What are the key properties of 5-methyl-2-prop-2-enyltriazole-4-carboxylic acid?
5-methyl-2-prop-2-enyltriazole-4-carboxylic acid has a molecular weight of 167.17 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-prop-2-enyltriazole-4-carboxylic acid is sourced from PubChem (CID 163890283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).