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

• ChemBase ID: 275387
• Molecular Formular: C6H12N4
• Molecular Mass: 140.18628
• Monoisotopic Mass: 140.1061964
• SMILES: n1c([nH]nc1C)CC(N)C
• Canonical SMILES: CC(Cc1[nH]nc(n1)C)N
• InChI: InChI=1S/C6H12N4/c1-4(7)3-6-8-5(2)9-10-6/h4H,3,7H2,1-2H3,(H,8,9,10)
• InChIKey: WADSACXNRDFMJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methyl-1H-1,2,4-triazol-5-yl)propan-2-amine
• IUPAC Traditional name: 1-(5-methyl-2H-1,2,4-triazol-3-yl)propan-2-amine
• Synonyms: 1-(3-methyl-1H-1,2,4-triazol-5-yl)propan-2-amine

Database IDs

• MDL Number: MFCD14610824
• PubChem SID: 164331297
• PubChem CID: 54593656

CALCULATED PROPERTIES

• Acid pKa: 12.180148
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.1306098
• LogD (pH = 7.4): -2.3025064
• Log P: 0.049354173
• Molar Refractivity: 40.4625 cm^3
• Polarizability: 14.993017 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.642

Product Information

• Purity: 95%