3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}phenol

• ChemBase ID: 252543
• Molecular Formular: C13H15N3O
• Molecular Mass: 229.2777
• Monoisotopic Mass: 229.12151212
• SMILES: c1(n2c(nn1)CCCCC2)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C13H15N3O/c17-11-6-4-5-10(9-11)13-15-14-12-7-2-1-3-8-16(12)13/h4-6,9,17H,1-3,7-8H2
• InChIKey: MDVXGUQWECPHRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}phenol
• IUPAC Traditional name: 3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}phenol
• Synonyms: 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenol

Database IDs

• MDL Number: MFCD08444386
• PubChem SID: 164308453
• PubChem CID: 16227279

CALCULATED PROPERTIES

• Acid pKa: 9.471554
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.077598
• LogD (pH = 7.4): 2.074756
• Log P: 2.0784101
• Molar Refractivity: 77.7462 cm^3
• Polarizability: 25.453096 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): 1.889

Product Information

• Purity: 95%