4-chloro-2-methyl-6-(1H-1,2,4-triazol-1-yl)pyrimidine

• ChemBase ID: 237933
• Molecular Formular: C7H6ClN5
• Molecular Mass: 195.60904
• Monoisotopic Mass: 195.0311729
• SMILES: c1(n2ncnc2)nc(nc(c1)Cl)C
• Canonical SMILES: Clc1nc(C)nc(c1)n1cncn1
• InChI: InChI=1S/C7H6ClN5/c1-5-11-6(8)2-7(12-5)13-4-9-3-10-13/h2-4H,1H3
• InChIKey: QOJIMLYEYPEBMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16769099
• PubChem SID: 164293843
• PubChem CID: 62481343

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2769042
• LogD (pH = 7.4): 1.2771021
• Log P: 1.2771046
• Molar Refractivity: 51.0621 cm^3
• Polarizability: 17.863808 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 0.029

Product Information

• Purity: 95%