4-(1H-1,2,4-triazol-1-ylmethyl)aniline

• ChemBase ID: 24859
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: n1cnn(c1)Cc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)Cn1ncnc1
• InChI: InChI=1S/C9H10N4/c10-9-3-1-8(2-4-9)5-13-7-11-6-12-13/h1-4,6-7H,5,10H2
• InChIKey: ZGLQVRIVLWGDNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,2,4-triazol-1-ylmethyl)aniline; 4-[(1H-1,2,4-triazol-1-yl)methyl]aniline
• IUPAC Traditional name: 4-(1,2,4-triazol-1-ylmethyl)aniline
• Synonyms: 4-[1,2,4]Triazol-1-ylmethylphenylamine; 4-((1H-1,2,4-triazol-1-yl)methyl)aniline; 4-(1H-1,2,4-Triazol-1-ylmethyl)aniline; 4-(1H-1,2,4-Triazol-1-ylmethyl)aniline 97%; 1-(4-Aminobenzyl)-1,2,4-triazole; 1-(4-Aminobenzyl)-1H-1,2,4-triazole; 4-(1H-1,2,4-Triazol-1-ylmethyl)aniline; [4-[([1,2,4]Triazol-1-yl)methyl]phenyl]amine; 4-(1H-1,2,4-Triazol-1-ylmethyl)benzenamine

Database IDs

• CAS Number: 119192-10-8
• MDL Number: MFCD00973306
• PubChem SID: 160988166
• PubChem CID: 821219

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5818959
• LogD (pH = 7.4): 0.60976624
• Log P: 0.6101334
• Molar Refractivity: 63.4485 cm^3
• Polarizability: 18.745626 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Light Tan to Brown Solid
• Melting Point: 121 - 123°C; 122-125°C; 124-126.5°C
• Hydrophobicity(logP): 0.284

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%