2-chloro-5-(1H-1,2,4-triazol-1-ylmethyl)pyridine

• ChemBase ID: 261888
• Molecular Formular: C8H7ClN4
• Molecular Mass: 194.62098
• Monoisotopic Mass: 194.03592392
• SMILES: n1cnn(c1)Cc1cnc(Cl)cc1
• Canonical SMILES: Clc1ccc(cn1)Cn1cncn1
• InChI: InChI=1S/C8H7ClN4/c9-8-2-1-7(3-11-8)4-13-6-10-5-12-13/h1-3,5-6H,4H2
• InChIKey: XLIYFSLQBRKSNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(1H-1,2,4-triazol-1-ylmethyl)pyridine
• IUPAC Traditional name: 2-chloro-5-(1,2,4-triazol-1-ylmethyl)pyridine
• Synonyms: 2-chloro-5-(1H-1,2,4-triazol-1-ylmethyl)pyridine

Database IDs

• MDL Number: MFCD04125022
• PubChem SID: 164317798
• PubChem CID: 1473096

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0453694
• LogD (pH = 7.4): 1.0456058
• Log P: 1.0456088
• Molar Refractivity: 62.4573 cm^3
• Polarizability: 18.682152 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 0.515

Product Information

• Purity: 95%