4-(3-methyl-1H-1,2,4-triazol-5-yl)aniline

• ChemBase ID: 266193
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: n1c([nH]nc1C)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1[nH]nc(n1)C
• InChI: InChI=1S/C9H10N4/c1-6-11-9(13-12-6)7-2-4-8(10)5-3-7/h2-5H,10H2,1H3,(H,11,12,13)
• InChIKey: BBCYWHMUTPKZKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-1H-1,2,4-triazol-5-yl)aniline; 4-(5-methyl-4H-1,2,4-triazol-3-yl)aniline
• IUPAC Traditional name: 4-(5-methyl-2H-1,2,4-triazol-3-yl)aniline; 4-(5-methyl-4H-1,2,4-triazol-3-yl)aniline
• Synonyms: 4-(3-methyl-1H-1,2,4-triazol-5-yl)aniline; 4-(5-methyl-4H-1,2,4-triazol-3-yl)aniline; 4-(5-METHYL-4H-[1,2,4]TRIAZOL-3-YL)-PHENYLAMINE

Database IDs

• CAS Number: 518065-43-5
• MDL Number: MFCD15209611; MFCD06738891
• PubChem SID: 164322103
• PubChem CID: 28065267

CALCULATED PROPERTIES

• Acid pKa: 10.70154
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.20579723
• LogD (pH = 7.4): 0.212944
• Log P: 0.21323316
• Molar Refractivity: 63.4717 cm^3
• Polarizability: 19.428345 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.057

Product Information

• Purity: 95%; 98%