1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one

ID: ALA520897

Chembl Id: CHEMBL520897

Cas Number: 43121-43-3

PubChem CID: 39385

Product Number: BWY395931

Max Phase: Preclinical

Molecular Formula: C14H16ClN3O2

Molecular Weight: 293.75

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Triadimefon | TRIADIMEFON|43121-43-3|Bayleton|Azocene|Triadimefone|Fenxiunin|Amiral|Reach|2-Butanone, 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-|BAY 6681 F|MEB 6447|NSC 303303|1-(4-Chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone|1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one|1-(4-Chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butanone|1-(4-Chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-butan-2-one|1-(4-chlorophenoxy)-3,3-dimethyl-1-Show More⌵

Canonical SMILES:  CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1

Standard InChI:  InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3

Standard InChI Key:  WURBVZBTWMNKQT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA520897

   TRIADIMEFON

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 293.75

Molecular Weight (Monoisotopic): 293.0931

AlogP: 3.12

#Rotatable Bonds: 4

Polar Surface Area: 57.01

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.93

CX LogP: 3.97

CX LogD: 3.97

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.87

Np Likeness Score: -0.82

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Source

Source(4):

• Scientific Literature
• PubChem BioAssays
• SARS-CoV-2 Screening Data 2020-21
• IMI-CARE SARS-CoV-2 Data