[1-(3-methoxyphenyl)-1H-1,2,3-triazol-4-yl]methanamine

• ChemBase ID: 266072
• Molecular Formular: C10H12N4O
• Molecular Mass: 204.22848
• Monoisotopic Mass: 204.10111102
• SMILES: n1n(cc(n1)CN)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1nnc(c1)CN
• InChI: InChI=1S/C10H12N4O/c1-15-10-4-2-3-9(5-10)14-7-8(6-11)12-13-14/h2-5,7H,6,11H2,1H3
• InChIKey: MWXKSQXCCVVJIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3-methoxyphenyl)-1H-1,2,3-triazol-4-yl]methanamine
• IUPAC Traditional name: [1-(3-methoxyphenyl)-1,2,3-triazol-4-yl]methanamine
• Synonyms: [1-(3-methoxyphenyl)-1H-1,2,3-triazol-4-yl]methanamine; 1-[1-(3-METHOXYPHENYL)-1H-1,2,3-TRIAZOL-4-YL]METHANAMINE

Database IDs

• MDL Number: MFCD10696359
• PubChem SID: 164321982
• PubChem CID: 47002585

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8162113
• LogD (pH = 7.4): -0.14470702
• Log P: 0.7277575
• Molar Refractivity: 57.1911 cm^3
• Polarizability: 22.407543 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.869

Product Information

• Purity: 95%; 98%