[1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethanamine hydrochloride

• ChemBase ID: 266388
• Molecular Formular: C6H8ClN5
• Molecular Mass: 185.61422
• Monoisotopic Mass: 185.04682296
• SMILES: n12c(nnc1CN)nccc2.Cl
• Canonical SMILES: NCc1nnc2n1cccn2.Cl
• InChI: InChI=1S/C6H7N5.ClH/c7-4-5-9-10-6-8-2-1-3-11(5)6;/h1-3H,4,7H2;1H
• InChIKey: RHUZVRZALUBIQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethanamine hydrochloride
• IUPAC Traditional name: [1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethanamine hydrochloride
• Synonyms: [1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethanamine hydrochloride

Database IDs

• MDL Number: MFCD15209660
• PubChem SID: 164322298
• PubChem CID: 47002686

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.307297
• LogD (pH = 7.4): -2.612898
• Log P: -1.9542218
• Molar Refractivity: 42.8062 cm^3
• Polarizability: 14.917214 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262 - 264°C
• Hydrophobicity(logP): -1.628

Product Information

• Purity: 95%