{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}methanamine

• ChemBase ID: 251912
• Molecular Formular: C8H11N5
• Molecular Mass: 177.20644
• Monoisotopic Mass: 177.10144538
• SMILES: c12n(c(cc(n2)C)C)c(nn1)CN
• Canonical SMILES: NCc1nnc2n1c(C)cc(n2)C
• InChI: InChI=1S/C8H11N5/c1-5-3-6(2)13-7(4-9)11-12-8(13)10-5/h3H,4,9H2,1-2H3
• InChIKey: QJMKHTZNIRJOKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}methanamine
• IUPAC Traditional name: {5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}methanamine
• Synonyms: (5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methylamine

Database IDs

• MDL Number: MFCD07838417
• PubChem SID: 164307822
• PubChem CID: 8899677

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9840286
• LogD (pH = 7.4): -2.2895648
• Log P: -1.6232904
• Molar Refractivity: 52.5474 cm^3
• Polarizability: 18.434195 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): -0.98

Product Information

• Purity: 95%