5-methyl-7-phenyl-4H,5H,6H,7H-[1,2,4]triazolo[1,5-a]pyrimidine

• ChemBase ID: 13602
• Molecular Formular: C12H14N4
• Molecular Mass: 214.26636
• Monoisotopic Mass: 214.12184647
• SMILES: n12c(NC(CC1c1ccccc1)C)ncn2
• Canonical SMILES: CC1Nc2ncnn2C(C1)c1ccccc1
• InChI: InChI=1S/C12H14N4/c1-9-7-11(10-5-3-2-4-6-10)16-12(15-9)13-8-14-16/h2-6,8-9,11H,7H2,1H3,(H,13,14,15)
• InChIKey: VKVCMTXNNRZRHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-7-phenyl-4H,5H,6H,7H-[1,2,4]triazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 5-methyl-7-phenyl-4H,5H,6H,7H-[1,2,4]triazolo[1,5-a]pyrimidine
• Synonyms: 5-Methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

Database IDs

• MDL Number: MFCD01627098
• PubChem SID: 160976909
• PubChem CID: 5738790

CALCULATED PROPERTIES

• Acid pKa: 19.10515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9577976
• LogD (pH = 7.4): 1.9608256
• Log P: 1.9608644
• Molar Refractivity: 75.4006 cm^3
• Polarizability: 23.53303 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false