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

• ChemBase ID: 24557
• Molecular Formular: C4H8N4
• Molecular Mass: 112.13312
• Monoisotopic Mass: 112.07489628
• SMILES: n1c([nH]nc1C)CN
• Canonical SMILES: Cc1nc([nH]n1)CN
• InChI: InChI=1S/C4H8N4/c1-3-6-4(2-5)8-7-3/h2,5H2,1H3,(H,6,7,8)
• InChIKey: YADGRHBCQYSHSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methyl-1H-1,2,4-triazol-5-yl)methanamine; (5-methyl-4H-1,2,4-triazol-3-yl)methanamine
• IUPAC Traditional name: (5-methyl-2H-1,2,4-triazol-3-yl)methanamine; (5-methyl-4H-1,2,4-triazol-3-yl)methanamine
• Synonyms: (3-Methyl-1H-1,2,4-triazol-5-yl)methylamine dihydrochloride; 1-(5-methyl-4H-1,2,4-triazol-3-yl)methanamine; (5-methyl-4H-1,2,4-triazol-3-yl)methanamine; 3-(aminomethyl)-5-methyl-4h-1,2,4-triazole

Database IDs

• CAS Number: 131052-49-8
• MDL Number: MFCD04114013; MFCD08669831
• PubChem SID: 160987864
• PubChem CID: 1382012

CALCULATED PROPERTIES

• Acid pKa: 10.50034
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.16056
• LogD (pH = 7.4): -2.5028439
• Log P: -1.7836763
• Molar Refractivity: 31.4701 cm^3
• Polarizability: 11.410733 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%