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

• ChemBase ID: 272283
• Molecular Formular: C6H12N4
• Molecular Mass: 140.18628
• Monoisotopic Mass: 140.1061964
• SMILES: n1c(n(nc1C(C)C)C)N
• Canonical SMILES: CC(c1nn(c(n1)N)C)C
• InChI: InChI=1S/C6H12N4/c1-4(2)5-8-6(7)10(3)9-5/h4H,1-3H3,(H2,7,8,9)
• InChIKey: VCTVUJOTOJYMIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16858925
• PubChem SID: 164328193
• PubChem CID: 50986546

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2439007
• LogD (pH = 7.4): 1.2774475
• Log P: 1.2778928
• Molar Refractivity: 52.135 cm^3
• Polarizability: 14.609812 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 0.161

Product Information

• Purity: 95%