[3-(1H-1,2,3-triazol-1-yl)phenyl]methanamine

• ChemBase ID: 245322
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: n1n(ccn1)c1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)n1nncc1
• InChI: InChI=1S/C9H10N4/c10-7-8-2-1-3-9(6-8)13-5-4-11-12-13/h1-6H,7,10H2
• InChIKey: UOOSRLZFDDWXBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-1,2,3-triazol-1-yl)phenyl]methanamine
• IUPAC Traditional name: [3-(1,2,3-triazol-1-yl)phenyl]methanamine
• Synonyms: [3-(1H-1,2,3-triazol-1-yl)phenyl]methanamine

Database IDs

• MDL Number: MFCD21997176
• PubChem SID: 164301232
• PubChem CID: 71695457

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.183641
• LogD (pH = 7.4): -1.2420136
• Log P: 0.8039569
• Molar Refractivity: 51.2501 cm^3
• Polarizability: 19.897259 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.641

Product Information

• Purity: 95%