CAS 107534-96-3|1-(4-Chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol|tebuconazole|1-(4-chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol|(±)-1-(4-Chlorophe...

General Information

Structure

Molecular Formula

C₁₆H₂₂ClN₃O

Molecular Mass

307.81838

Exact Mass

307.14514002

Charge

InChI

InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3

InChIKey

PXMNMQRDXWABCY-UHFFFAOYSA-N

Canonic Smiles

Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O

Isomeric Smiles

OC(CCc1ccc(cc1)Cl)(C(C)(C)C)Cn1ncnc1

Calculated Properties

JChem

Acid pKa

13.862379

H Acceptors

H Donor

LogD (pH = 5.5)

3.6918397

LogD (pH = 7.4)

3.6920686

Log P

3.6920717

Molar Refractivity

96.9033

Polarizability

32.906563

Polar Surface Area

50.94

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

1-(4-Chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol(±)-1-(4-Chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-olTebuconazoleα-[2-(4-Chlorophenyl)ethyl]-α-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanolFolicur 200ECRaxil(+/-)-TebuconazoleBAY-HWG 1608EliteFenetrazoleMicroban TZFolicurHorizonHWG 1608CorailOriusEthyltrianolEtiltrianolAtlas

IUPAC Traditional name

tebuconazole

IUPAC name

1-(4-chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol

Names and Identifiers

Registration numbers

CAS Number

107534-96-3

CHEMBL

487186

Wikipedia Title

Tebuconazole