Methyl 2-methyl-2-(1H-1,2,4-triazol-1-yl)-propanoate|methyl 2-methyl-2-(1,2,4-triazol-1-yl)propanoate|methyl 2-methyl-2-(1H-1,2,4-triazol-1-yl)propanoate|methyl 2-methyl-2-(1H-1,2,4-triazol-1-yl)pro...

General Information

Structure

Molecular Formula

C₇H₁₁N₃O₂

Molecular Mass

169.18114

Exact Mass

169.08512661

Charge

InChI

InChI=1S/C7H11N3O2/c1-7(2,6(11)12-3)10-5-8-4-9-10/h4-5H,1-3H3

InChIKey

KCMRGLWXNLKKJT-UHFFFAOYSA-N

Canonic Smiles

COC(=O)C(n1ncnc1)(C)C

Isomeric Smiles

C(n1ncnc1)(C(=O)OC)(C)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

0.3398183

LogD (pH = 7.4)

0.3399915

Log P

0.33999372

Molar Refractivity

54.1964

Polarizability

16.298668

Polar Surface Area

57.01

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Methyl 2-methyl-2-(1H-1,2,4-triazol-1-yl)-propanoatemethyl 2-methyl-2-(1H-1,2,4-triazol-1-yl)propanoate

IUPAC Traditional name

methyl 2-methyl-2-(1,2,4-triazol-1-yl)propanoate

IUPAC name

methyl 2-methyl-2-(1H-1,2,4-triazol-1-yl)propanoate

Names and Identifiers

Registration numbers

PubChem CID

2764199

PubChem SID

162046721

MDL Number

MFCD06659569

Registration numbers

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• Synonyms

• IUPAC Traditional name

• IUPAC name

Registration numbers

• PubChem CID

• PubChem SID

• MDL Number

Properties

• Safety Information

• Product Information

• Physical Property

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:41958