1-[4-(1H-1,2,3-triazol-1-yl)phenyl]ethan-1-amine

• ChemBase ID: 243585
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: n1n(ccn1)c1ccc(cc1)C(N)C
• Canonical SMILES: CC(c1ccc(cc1)n1ccnn1)N
• InChI: InChI=1S/C10H12N4/c1-8(11)9-2-4-10(5-3-9)14-7-6-12-13-14/h2-8H,11H2,1H3
• InChIKey: JIVBNQRFYJHWPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1H-1,2,3-triazol-1-yl)phenyl]ethan-1-amine
• IUPAC Traditional name: 1-[4-(1,2,3-triazol-1-yl)phenyl]ethanamine
• Synonyms: 1-[4-(1H-1,2,3-triazol-1-yl)phenyl]ethan-1-amine

Database IDs

• MDL Number: MFCD22578709
• PubChem SID: 164299495
• PubChem CID: 71695411

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7883074
• LogD (pH = 7.4): -1.0683912
• Log P: 1.220532
• Molar Refractivity: 55.6689 cm^3
• Polarizability: 21.74183 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.95

Product Information

• Purity: 95%