3-chloro-6-(1H-1,2,4-triazol-1-yl)pyridazine

• ChemBase ID: 309318
• Molecular Formular: C6H4ClN5
• Molecular Mass: 181.58246
• Monoisotopic Mass: 181.01552283
• SMILES: n1(c2nnc(cc2)Cl)ncnc1
• Canonical SMILES: Clc1ccc(nn1)n1cncn1
• InChI: InChI=1S/C6H4ClN5/c7-5-1-2-6(11-10-5)12-4-8-3-9-12/h1-4H
• InChIKey: ZDKYCLHKQCVJCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(1H-1,2,4-triazol-1-yl)pyridazine
• IUPAC Traditional name: 3-chloro-6-(1,2,4-triazol-1-yl)pyridazine
• Synonyms: 3-chloro-6-(1H-1,2,4-triazol-1-yl)pyridazine

Database IDs

• CAS Number: 75792-73-3
• MDL Number: MFCD11621995

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5937197
• LogD (pH = 7.4): 0.59378093
• Log P: 0.5937817
• Molar Refractivity: 47.4798 cm^3
• Polarizability: 16.12852 Å^3
• Polar Surface Area: 56.49 Å^2