1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethan-1-amine

• ChemBase ID: 249229
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: n1(ncnc1)c1ccc(cc1)C(N)C
• Canonical SMILES: CC(c1ccc(cc1)n1ncnc1)N
• InChI: InChI=1S/C10H12N4/c1-8(11)9-2-4-10(5-3-9)14-7-12-6-13-14/h2-8H,11H2,1H3
• InChIKey: LWCNLFHKRQJWOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethan-1-amine
• IUPAC Traditional name: 1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
• Synonyms: 1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethanamine

Database IDs

• CAS Number: 848068-69-9
• MDL Number: MFCD06617943
• PubChem SID: 164305139
• PubChem CID: 4962205

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0941148
• LogD (pH = 7.4): -1.3751537
• Log P: 0.91488814
• Molar Refractivity: 56.486 cm^3
• Polarizability: 21.737185 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 0.959

Product Information

• Purity: 95%