1-(3,5-dichlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid

• ChemBase ID: 5485
• Molecular Formular: C10H7Cl2N3O2
• Molecular Mass: 272.08748
• Monoisotopic Mass: 270.99153184
• SMILES: O=C(c1nn(c(n1)C)c1cc(cc(c1)Cl)Cl)O
• Canonical SMILES: Clc1cc(Cl)cc(c1)n1nc(nc1C)C(=O)O
• 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)
• InChIKey: CZTNDZALWLHXBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dichlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid
• IUPAC Traditional name: 1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
• Synonyms: 1-(3,5-DICHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 338408-13-2
• MDL Number: MFCD00173546
• PubChem SID: 160968913; 99444323
• PubChem CID: 2763754

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.776231
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.255587
• LogD (pH = 7.4): -0.6215006
• Log P: 2.9315996
• Molar Refractivity: 64.5612 cm^3
• Polarizability: 24.51067 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.19
• LOG S: -3.14
• Solubility (Water): 1.97e-01 g/l

PROPERTIES

Physical Property

• Melting Point: 202 - 204 °C; 202-204°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%

DETAILS

DrugBank - DB07852

Drug information: experimental