7-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

• ChemBase ID: 40017
• Molecular Formular: C14H13N5O
• Molecular Mass: 267.28592
• Monoisotopic Mass: 267.11201006
• SMILES: c12nc(nn1c(/C=C/c1ccc(cc1)OC)ccn2)N
• Canonical SMILES: COc1ccc(cc1)/C=C/c1ccnc2n1nc(n2)N
• InChI: InChI=1S/C14H13N5O/c1-20-12-6-3-10(4-7-12)2-5-11-8-9-16-14-17-13(15)18-19(11)14/h2-9H,1H3,(H2,15,18)/b5-2+
• InChIKey: NOYKFXYXXVODHI-GORDUTHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
• IUPAC Traditional name: 7-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
• Synonyms: 7-(4-Methoxystyryl)[1,2,4]triazolo[1,5-a]-pyrimidin-2-amine; 7-(4-methoxystyryl)[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

Database IDs

• MDL Number: MFCD00232459; MFCD01935991
• PubChem SID: 162044780
• PubChem CID: 6049958

CALCULATED PROPERTIES

• Acid pKa: 14.8360615
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1645577
• LogD (pH = 7.4): 2.1645832
• Log P: 2.1645834
• Molar Refractivity: 90.0468 cm^3
• Polarizability: 28.349968 Å^3
• Polar Surface Area: 78.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255 - 257 °C; 255-257°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%