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

• ChemBase ID: 43350
• Molecular Formular: C9H13N5
• Molecular Mass: 191.23302
• Monoisotopic Mass: 191.11709544
• SMILES: c12n(c(c(c(n2)C)CC)C)nc(n1)N
• Canonical SMILES: CCc1c(C)nc2n(c1C)nc(n2)N
• InChI: InChI=1S/C9H13N5/c1-4-7-5(2)11-9-12-8(10)13-14(9)6(7)3/h4H2,1-3H3,(H2,10,13)
• InChIKey: DJSYEDVPQDONMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
• IUPAC Traditional name: 6-ethyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
• Synonyms: 2-Amino-6-ethyl-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine; 6-ethyl-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-amine; 6-Ethyl-5,7-dimethyl[1,2,4]triazolo-[1,5-a]pyrimidin-2-amine

Database IDs

• MDL Number: MFCD07402021
• PubChem SID: 162048113
• PubChem CID: 18526096

CALCULATED PROPERTIES

• Acid pKa: 14.862759
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3512963
• LogD (pH = 7.4): 1.3513337
• Log P: 1.3513342
• Molar Refractivity: 67.6347 cm^3
• Polarizability: 19.797798 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 297 - 300 °C; 297-300°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%