3-chloro-1,2,4-triazine

• ChemBase ID: 801505
• Molecular Formular: C3H2ClN3
• Molecular Mass: 115.52108
• Monoisotopic Mass: 114.99372476
• SMILES: n1nc(ncc1)Cl
• Canonical SMILES: Clc1nccnn1
• InChI: InChI=1S/C3H2ClN3/c4-3-5-1-2-6-7-3/h1-2H
• InChIKey: NQMBBCLKBYLHSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1,2,4-triazine
• IUPAC Traditional name: 3-chloro-1,2,4-triazine
• Synonyms: 3-CHLORO-1,2,4-TRIAZINE

Database IDs

• CAS Number: 412923-54-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.021484159
• LogD (pH = 7.4): -0.02148415
• Log P: -0.02148415
• Molar Refractivity: 28.0842 cm^3
• Polarizability: 9.780836 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%