[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 40405
• Molecular Formular: C5H5N5
• Molecular Mass: 135.1267
• Monoisotopic Mass: 135.05449519
• SMILES: n12c(ncn2)nccc1N
• Canonical SMILES: Nc1ccnc2n1ncn2
• InChI: InChI=1S/C5H5N5/c6-4-1-2-7-5-8-3-9-10(4)5/h1-3H,6H2
• InChIKey: QOXCEADXSTZKHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,2,4]triazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: [1,2,4]triazolo[1,5-a]pyrimidin-7-amine
• Synonyms: [1,2,4]Triazolo[1,5-a]pyrimidin-7-amine

Database IDs

• CAS Number: 5915-16-2
• MDL Number: MFCD00232059
• PubChem SID: 162045168
• PubChem CID: 2763474

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5270851
• LogD (pH = 7.4): -0.5270824
• Log P: -0.5270823
• Molar Refractivity: 47.5586 cm^3
• Polarizability: 12.706218 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266°C; 278 - 280 °C; 278-280°C
• Hydrophobicity(logP): -0.733

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%