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

• ChemBase ID: 285360
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: n1(cnnc1)Cc1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)Cn1cnnc1
• InChI: InChI=1S/C9H10N4/c10-9-3-1-2-8(4-9)5-13-6-11-12-7-13/h1-4,6-7H,5,10H2
• InChIKey: NXPMKEWNSXIJNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4H-1,2,4-triazol-4-ylmethyl)aniline
• IUPAC Traditional name: 3-(1,2,4-triazol-4-ylmethyl)aniline
• Synonyms: 3-(4H-1,2,4-triazol-4-ylmethyl)aniline

Database IDs

• MDL Number: MFCD16845535
• PubChem SID: 180670891
• PubChem CID: 56828623

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.008695796
• LogD (pH = 7.4): 0.013260177
• Log P: 0.013547362
• Molar Refractivity: 53.4387 cm^3
• Polarizability: 18.756462 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): -0.79

Product Information

• Purity: 95%