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

• ChemBase ID: 283993
• Molecular Formular: C4H8N4
• Molecular Mass: 112.13312
• Monoisotopic Mass: 112.07489628
• SMILES: n1nc(cn1C)CN
• Canonical SMILES: Cn1cc(nn1)CN
• InChI: InChI=1S/C4H8N4/c1-8-3-4(2-5)6-7-8/h3H,2,5H2,1H3
• InChIKey: APBBDOUBRYKATO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 785774-47-2
• MDL Number: MFCD13190018
• PubChem SID: 180669524
• PubChem CID: 54595826

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3399012
• LogD (pH = 7.4): -1.6754087
• Log P: -0.77252966
• Molar Refractivity: 41.2696 cm^3
• Polarizability: 11.403022 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.578

Product Information

• Purity: 95%; 98%