[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanamine hydrochloride

• ChemBase ID: 243723
• Molecular Formular: C10H13ClN4
• Molecular Mass: 224.69002
• Monoisotopic Mass: 224.08287412
• SMILES: n1c(n[nH]c1C)c1cc(CN)ccc1.Cl
• Canonical SMILES: NCc1cccc(c1)c1n[nH]c(n1)C.Cl
• InChI: InChI=1S/C10H12N4.ClH/c1-7-12-10(14-13-7)9-4-2-3-8(5-9)6-11;/h2-5H,6,11H2,1H3,(H,12,13,14);1H
• InChIKey: RHJMBXHNZYQVOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanamine hydrochloride
• Synonyms: [3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD22628370
• PubChem SID: 164299633
• PubChem CID: 71757326

CALCULATED PROPERTIES

• Acid pKa: 12.146339
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7807902
• LogD (pH = 7.4): -0.55514866
• Log P: 1.3330363
• Molar Refractivity: 67.2447 cm^3
• Polarizability: 21.661606 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.038

Product Information

• Purity: 95%