CAS 1010-54-4|3-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one|5-Methyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one|5-methyl-4-phenyl-2H-1,2,4-triazol-3-one|(1,5-Dihydro-3-methyl-5-oxo-4H-1,2,4-...

General Information

Structure

Molecular Formula

C₉H₉N₃O

Molecular Mass

175.18726

Exact Mass

175.07456192

Charge

InChI

InChI=1S/C9H9N3O/c1-7-10-11-9(13)12(7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,13)

InChIKey

CCPJMTJIFZSNOH-UHFFFAOYSA-N

Canonic Smiles

Cc1n[nH]c(=O)n1c1ccccc1

Isomeric Smiles

n1(c(=O)[nH]nc1C)c1ccccc1

Calculated Properties

JChem

Acid pKa

9.649059

H Acceptors

H Donor

LogD (pH = 5.5)

1.3217477

LogD (pH = 7.4)

1.3195194

Log P

1.3217762

Molar Refractivity

47.8399

Polarizability

18.185032

Polar Surface Area

44.7

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

3-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

Synonyms

5-Methyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one(1,5-Dihydro-3-methyl-5-oxo-4H-1,2,4-triazol-4-yl)benzene4,5-Dihydro-3-methyl-5-oxo-4-phenyl-1H-1,2,4-triazole2,4-Dihydro-5-methyl-4-phenyl-3H-1,2,4-triazol-3-one3-Methyl-4-phenyl-1H-1,2,4-triazol-5(4H)-one

IUPAC Traditional name

5-methyl-4-phenyl-2H-1,2,4-triazol-3-one

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem CID

PubChem SID