1-[4-(1-aminoethyl)phenyl]-1H-1,2,3-triazole-4-carboxamide hydrochloride

• ChemBase ID: 257814
• Molecular Formular: C11H14ClN5O
• Molecular Mass: 267.71476
• Monoisotopic Mass: 267.08868777
• SMILES: c1(nnn(c1)c1ccc(cc1)C(N)C)C(=O)N.Cl
• Canonical SMILES: CC(c1ccc(cc1)n1nnc(c1)C(=O)N)N.Cl
• InChI: InChI=1S/C11H13N5O.ClH/c1-7(12)8-2-4-9(5-3-8)16-6-10(11(13)17)14-15-16;/h2-7H,12H2,1H3,(H2,13,17);1H
• InChIKey: IFOULNKFPQRJAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1-aminoethyl)phenyl]-1H-1,2,3-triazole-4-carboxamide hydrochloride
• IUPAC Traditional name: 1-[4-(1-aminoethyl)phenyl]-1,2,3-triazole-4-carboxamide hydrochloride
• Synonyms: 1-[4-(1-aminoethyl)phenyl]-1H-1,2,3-triazole-4-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD11505552
• PubChem SID: 164313724
• PubChem CID: 42960661

CALCULATED PROPERTIES

• Acid pKa: 11.184069
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5494149
• LogD (pH = 7.4): -1.7970645
• Log P: 0.31367007
• Molar Refractivity: 64.3753 cm^3
• Polarizability: 24.576002 Å^3
• Polar Surface Area: 99.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 308 - 310°C
• Hydrophobicity(logP): -0.059

Product Information

• Purity: 95%