4-[2-amino-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]but-3-yn-1-ol

• ChemBase ID: 170309
• Molecular Formular: C13H14N4O
• Molecular Mass: 242.27646
• Monoisotopic Mass: 242.11676109
• SMILES: c1(ccc(c(c1)C#CCCO)N)Cn1cncn1
• Canonical SMILES: OCCC#Cc1cc(ccc1N)Cn1cncn1
• InChI: InChI=1S/C13H14N4O/c14-13-5-4-11(8-17-10-15-9-16-17)7-12(13)3-1-2-6-18/h4-5,7,9-10,18H,2,6,8,14H2
• InChIKey: GOZMOYGOLHNIBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-amino-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]but-3-yn-1-ol
• IUPAC Traditional name: 4-[2-amino-5-(1,2,4-triazol-1-ylmethyl)phenyl]but-3-yn-1-ol
• Synonyms: 2-(1-Hydroxy-3-butynyl)-4-(1,2,4-triazolylmethyl)aniline

Database IDs

• PubChem SID: 164226219
• PubChem CID: 71748912

CALCULATED PROPERTIES

• Acid pKa: 15.593411
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5995423
• LogD (pH = 7.4): 0.605216
• Log P: 0.6052888
• Molar Refractivity: 80.6513 cm^3
• Polarizability: 25.629892 Å^3
• Polar Surface Area: 76.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Dark Brown Solid

DETAILS

Toronto Research Chemicals - H831265

Rizatriptan intermediate.