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

• ChemBase ID: 263475
• Molecular Formular: C5H9ClN4
• Molecular Mass: 160.60476
• Monoisotopic Mass: 160.05157399
• SMILES: c12ncnn1CCCN2.Cl
• Canonical SMILES: C1CCn2c(N1)ncn2.Cl
• InChI: InChI=1S/C5H8N4.ClH/c1-2-6-5-7-4-8-9(5)3-1;/h4H,1-3H2,(H,6,7,8);1H
• InChIKey: RKGJISBIZBSNGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196091
• PubChem SID: 164319385
• PubChem CID: 45792345

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24376765
• LogD (pH = 7.4): -0.23999912
• Log P: -0.23995084
• Molar Refractivity: 46.699 cm^3
• Polarizability: 12.142765 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): -0.18

Product Information

• Purity: 95%