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

• ChemBase ID: 284901
• Molecular Formular: C4H8N4
• Molecular Mass: 112.13312
• Monoisotopic Mass: 112.07489628
• SMILES: c1(ncnn1C)CN
• Canonical SMILES: Cn1ncnc1CN
• InChI: InChI=1S/C4H8N4/c1-8-4(2-5)6-3-7-8/h3H,2,5H2,1H3
• InChIKey: UYDIYTPFKQIUCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-1,2,4-triazol-5-yl)methanamine
• IUPAC Traditional name: (2-methyl-1,2,4-triazol-3-yl)methanamine
• Synonyms: (1-methyl-1H-1,2,4-triazol-5-yl)methanamine; 1-METHYL-1H-1,2,4-TRIAZOLE-5-METHANAMINE

Database IDs

• CAS Number: 244639-03-0
• MDL Number: MFCD06410879
• PubChem SID: 180670432
• PubChem CID: 18330011

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4411132
• LogD (pH = 7.4): -1.746695
• Log P: -1.0864788
• Molar Refractivity: 41.9359 cm^3
• Polarizability: 11.3990965 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.791

Product Information

• Purity: 95%; 98%