5-methyl-4H-1,2,4-triazol-3-amine

• ChemBase ID: 33449
• Molecular Formular: C3H6N4
• Molecular Mass: 98.10654
• Monoisotopic Mass: 98.05924621
• SMILES: [nH]1c(nnc1C)N
• Canonical SMILES: Cc1nnc([nH]1)N
• InChI: InChI=1S/C3H6N4/c1-2-5-3(4)7-6-2/h1H3,(H3,4,5,6,7)
• InChIKey: FJRZOOICEHBAED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4H-1,2,4-triazol-3-amine; 5-methyl-1H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 5-methyl-4H-1,2,4-triazol-3-amine; 5-methyl-1H-1,2,4-triazol-3-amine
• Synonyms: 5-Methyl-4H-1,2,4-triazol-3-amine; 5-Methyl-4H-1,2,4-triazol-3-ylamine; 3-Amino-5-methyl-4H-1,2,4-triazole; 5-methyl-1H-1,2,4-triazol-3-amine

Database IDs

• CAS Number: 4923-01-7
• MDL Number: MFCD00205267; MFCD00498236
• PubChem SID: 160996756
• PubChem CID: 234610

CALCULATED PROPERTIES

• Acid pKa: 11.640898
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1406488
• LogD (pH = 7.4): -1.1274807
• Log P: -1.127287
• Molar Refractivity: 27.8434 cm^3
• Polarizability: 9.219982 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-144°C; 146 - 148°C
• Hydrophobicity(logP): -1.153

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%