1-(3,5-DICHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as phenyl-1,3,4-triazoles. These are organic compounds containing a 1,3,4-triazole substituted by a phenyl group.

Phenyl-1,3,4-triazoles

Organic compounds

Organoheterocyclic compounds

Azoles

Triazoles

Calculated Property

kind Value Source
logP 2.19 ALOGPS
logS -3.1 ALOGPS
Water Solubility 1.97e-01 g/l ALOGPS
logP 2.93 ChemAxon
IUPAC Name 1-(3,5-dichlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid ChemAxon
Traditional IUPAC Name 1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid ChemAxon
Molecular Weight 272.087 ChemAxon
Monoisotopic Weight 270.991531897 ChemAxon
SMILES CC1=NC(=NN1C1=CC(Cl)=CC(Cl)=C1)C(O)=O ChemAxon
Molecular Formula C10H7Cl2N3O2 ChemAxon
InChI InChI=1S/C10H7Cl2N3O2/c1-5-13-9(10(16)17)14-15(5)8-3-6(11)2-7(12)4-8/h2-4H,1H3,(H,16,17) ChemAxon
InChIKey InChIKey=CZTNDZALWLHXBA-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 68.01 ChemAxon
Refractivity 64.56 ChemAxon
Polarizability 24.95 ChemAxon
Rotatable Bond Count 2 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 2.78 ChemAxon
pKa (strongest basic) -0.18 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 2 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Cyclin-A2 : in Human
  • Cyclin-dependent kinase 2 : in Human