2-(4-methyl-4H-1,2,4-triazol-3-yl)aniline

• ChemBase ID: 256943
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: c1(c2c(N)cccc2)n(cnn1)C
• Canonical SMILES: Nc1ccccc1c1nncn1C
• InChI: InChI=1S/C9H10N4/c1-13-6-11-12-9(13)7-4-2-3-5-8(7)10/h2-6H,10H2,1H3
• InChIKey: BYKDYGZXOLZDSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099530
• PubChem SID: 164312853
• PubChem CID: 39869750

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31194806
• LogD (pH = 7.4): 0.31382057
• Log P: 0.3138445
• Molar Refractivity: 63.9277 cm^3
• Polarizability: 19.431503 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): -0.089

Product Information

• Purity: 95%