N-(4H-1,2,4-triazol-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

• ChemBase ID: 252474
• Molecular Formular: C8H13N5
• Molecular Mass: 179.22232
• Monoisotopic Mass: 179.11709544
• SMILES: c1([nH]cnn1)NC1=NCCCCC1
• Canonical SMILES: C1CCN=C(CC1)Nc1[nH]cnn1
• InChI: InChI=1S/C8H13N5/c1-2-4-7(9-5-3-1)12-8-10-6-11-13-8/h6H,1-5H2,(H2,9,10,11,12,13)
• InChIKey: MNOANFAYLOAPGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4H-1,2,4-triazol-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
• IUPAC Traditional name: N-(4H-1,2,4-triazol-3-yl)-4,5,6,7-tetrahydro-3H-azepin-2-amine
• Synonyms: N-4H-1,2,4-triazol-3-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine

Database IDs

• MDL Number: MFCD08444341
• PubChem SID: 164308384
• PubChem CID: 9449821

CALCULATED PROPERTIES

• Acid pKa: 10.238268
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.27030274
• LogD (pH = 7.4): 0.15734027
• Log P: 0.16876237
• Molar Refractivity: 52.6164 cm^3
• Polarizability: 18.469275 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.43

Product Information

• Purity: 95%