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

• ChemBase ID: 240789
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: c1(n(c(nn1)C)C)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1nnc(n1C)C
• InChI: InChI=1S/C10H12N4/c1-7-12-13-10(14(7)2)8-4-3-5-9(11)6-8/h3-6H,11H2,1-2H3
• InChIKey: ZNIZTSHAMGPJNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14639068
• PubChem SID: 164296699
• PubChem CID: 61354198

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4306187
• LogD (pH = 7.4): 0.43682957
• Log P: 0.43690923
• Molar Refractivity: 68.3684 cm^3
• Polarizability: 21.194986 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 0.33

Product Information

• Purity: 95%