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

• ChemBase ID: 101291
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: n1cnn(c1)Cc1c(N)cccc1
• Canonical SMILES: Nc1ccccc1Cn1cncn1
• InChI: InChI=1S/C9H10N4/c10-9-4-2-1-3-8(9)5-13-7-11-6-12-13/h1-4,6-7H,5,10H2
• InChIKey: CBGQHZNXHUCAGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 127988-21-0
• MDL Number: MFCD09025845
• PubChem SID: 162087521
• PubChem CID: 6482003

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60373175
• LogD (pH = 7.4): 0.6100522
• Log P: 0.6101334
• Molar Refractivity: 63.4485 cm^3
• Polarizability: 18.74669 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): -0.062

Product Information

• Purity: 95%; 97%