3-(1H-1,2,4-triazol-1-ylmethyl)aniline

• ChemBase ID: 30834
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: n1cnn(c1)Cc1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)Cn1cncn1
• InChI: InChI=1S/C9H10N4/c10-9-3-1-2-8(4-9)5-13-7-11-6-12-13/h1-4,6-7H,5,10H2
• InChIKey: LFINNEVQJQXPHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,4-triazol-1-ylmethyl)aniline
• IUPAC Traditional name: 3-(1,2,4-triazol-1-ylmethyl)aniline
• Synonyms: 3-(1H-1,2,4-triazol-1-ylmethyl)aniline; 3-[1,2,4]Triazol-1-ylmethyl-phenylamine; 1-(3-Aminobenzyl)-1H-1,2,4-triazole; 3-[(1H-1,2,4-Triazol-1-yl)methyl]aniline 97%

Database IDs

• CAS Number: 127988-22-1
• MDL Number: MFCD08060528
• PubChem SID: 160994141
• PubChem CID: 6482004

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5927864
• LogD (pH = 7.4): 0.60991067
• Log P: 0.6101334
• Molar Refractivity: 63.4485 cm^3
• Polarizability: 18.746403 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85.5-86.5°C; 86 - 88°C
• Hydrophobicity(logP): 0.11

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Light Sensitive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 97%