4,5-Dihydro-4-ethyl-1-methyl-5-oxo-1H-1,2,4-triazole-3-carboxylic acid|4-ethyl-1-methyl-5-oxo-1,2,4-triazole-3-carboxylic acid|4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazole-3-carboxylic acid

General Information

Structure

Molecular Formula

C₆H₉N₃O₃

Molecular Mass

171.15396

Exact Mass

171.06439116

Charge

InChI

InChI=1S/C6H9N3O3/c1-3-9-4(5(10)11)7-8(2)6(9)12/h3H2,1-2H3,(H,10,11)

InChIKey

OKPSMNORPJGEFU-UHFFFAOYSA-N

Canonic Smiles

CCn1c(nn(c1=O)C)C(=O)O

Isomeric Smiles

n1c(C(=O)O)n(c(=O)n1C)CC

Calculated Properties

JChem

Acid pKa

2.736896

H Acceptors

H Donor

LogD (pH = 5.5)

-2.4913065

LogD (pH = 7.4)

-3.294774

Log P

0.2038958

Molar Refractivity

39.5025

Polarizability

14.844986

Polar Surface Area

73.21

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

4,5-Dihydro-4-ethyl-1-methyl-5-oxo-1H-1,2,4-triazole-3-carboxylic acid

IUPAC Traditional name

4-ethyl-1-methyl-5-oxo-1,2,4-triazole-3-carboxylic acid

IUPAC name

4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazole-3-carboxylic acid

Names and Identifiers

Registration numbers

MDL Number

MFCD09787511

PubChem SID

162078790

PubChem CID

26967583

Registration numbers

Properties

Safety Information

Storage Warning

Irritant

Properties

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

暂无数据

点击上传数据

References

PubChem Literature

No Data Available

Click here to submit data

References

Bioactivity

PubChem BioAssay

Bioactivity

Navigation

General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Academic Data

• Commercial Catalog

Names and Identifiers

• Synonyms

• IUPAC Traditional name

• IUPAC name

Registration numbers

• MDL Number

• PubChem SID

• PubChem CID

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:92092