(1-(4-Chlorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl)methanol

ID: ALA4743236

Cas Number: 1239789-22-0

PubChem CID: 53364717

Max Phase: Preclinical

Molecular Formula: C10H10ClN3O

Molecular Weight: 223.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(CO)nnn1-c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C10H10ClN3O/c1-7-10(6-15)12-13-14(7)9-4-2-8(11)3-5-9/h2-5,15H,6H2,1H3

Standard InChI Key:  JMYKCTGZPVOOLN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   27.3387  -10.7061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1559  -10.7061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4103   -9.9294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7473   -9.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0886   -9.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8581  -11.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0445  -11.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5635  -11.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8949  -12.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7119  -12.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1893  -12.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7461   -8.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4532   -8.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4145  -13.3444    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   26.3113   -9.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1  6  1  0
  4 12  1  0
 12 13  1  0
  9 14  1  0
  5 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4743236

   [1-(4-chlorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]methanol

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 223.66

Molecular Weight (Monoisotopic): 223.0512

AlogP: 1.72

#Rotatable Bonds: 2

Polar Surface Area: 50.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.86

CX Basic pKa: 0.03

CX LogP: 1.80

CX LogD: 1.80

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.84

Np Likeness Score: -1.83

References

1. Mahy W,Willis NJ,Zhao Y,Woodward HL,Svensson F,Sipthorp J,Vecchia L,Ruza RR,Hillier J,Kjær S,Frew S,Monaghan A,Bictash M,Salinas PC,Whiting P,Vincent JP,Jones EY,Fish PV.  (2020)  5-Phenyl-1,3,4-oxadiazol-2(3H)-ones Are Potent Inhibitors of Notum Carboxylesterase Activity Identified by the Optimization of a Crystallographic Fragment Screening Hit.,  63  (21): [PMID:33124429] [10.1021/acs.jmedchem.0c01391]

Source

Source(1):

• Scientific Literature