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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 2-(2,4-difluorophenyl)-3-methylsulfonyl-1-(1,2,4-triazol-1-ylbutan-2-ol, Threo-2-(2,4-difluorophenyl)-3-methylsulfonyl-1-(1h-1,2,4-triazol-1-yl)butan-2-ol, Chembl175050, Schembl1455652, Dtxsid90923916, Rac-(2r*,3r*)-2-(2,4-difluorophenyl)-3-(methylsulfonyl)-1-(1,2,4-triazol-1-yl)-2-butanol

Molecular Formula

C₁₃H₁₅F₂N₃O₃S

Molecular Weight

331.34 g/mol

InChI Key

HFGZFHCWKKQGIS-UHFFFAOYSA-N

1 2D Structure

Genaconazole

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(2,4-difluorophenyl)-3-methylsulfonyl-1-(1,2,4-triazol-1-yl)butan-2-ol

2.1.2 InChI

InChI=1S/C13H15F2N3O3S/c1-9(22(2,20)21)13(19,6-18-8-16-7-17-18)11-4-3-10(14)5-12(11)15/h3-5,7-9,19H,6H2,1-2H3

2.1.3 InChI Key

HFGZFHCWKKQGIS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)S(=O)(=O)C

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Genaconazole

2. Sch 39304

3. Sch 42426

4. Sch 42427

5. Sch-39304

6. Sch-42426

7. Sch-42427

8. Sm 8668

9. Sm-8668

10. Threo-2-(2,4-difluorophenyl)-3-methylsulfonyl-1-(1h-1,2,4-triazol-1-yl)butan-2-ol

2.2.2 Depositor-Supplied Synonyms

1. 2-(2,4-difluorophenyl)-3-methylsulfonyl-1-(1,2,4-triazol-1-ylbutan-2-ol

2. Threo-2-(2,4-difluorophenyl)-3-methylsulfonyl-1-(1h-1,2,4-triazol-1-yl)butan-2-ol

3. Chembl175050

4. Schembl1455652

5. Dtxsid90923916

6. Rac-(2r*,3r*)-2-(2,4-difluorophenyl)-3-(methylsulfonyl)-1-(1,2,4-triazol-1-yl)-2-butanol

7. 2-(2,4-difluorophenyl)-3-(methanesulfonyl)-1-(1h-1,2,4-triazol-1-yl)butan-2-ol

2.3 Create Date

2005-08-01

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₅F₂N₃O₃S
Molecular Weight	331.34 g/mol
XLogP3	0.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	331.08021885 g/mol
Monoisotopic Mass	331.08021885 g/mol
Topological Polar Surface Area	93.5 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	487
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Antifungal Agents

Substances that destroy fungi by suppressing their ability to grow or reproduce. They differ from FUNGICIDES, INDUSTRIAL because they defend against fungi present in human or animal tissues. (See all compounds classified as Antifungal Agents.)

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