2-[5-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethan-1-amine

• ChemBase ID: 282516
• Molecular Formular: C7H14N4
• Molecular Mass: 154.21286
• Monoisotopic Mass: 154.12184647
• SMILES: n1c([nH]c(n1)CCN)C(C)C
• Canonical SMILES: NCCc1nnc([nH]1)C(C)C
• InChI: InChI=1S/C7H14N4/c1-5(2)7-9-6(3-4-8)10-11-7/h5H,3-4,8H2,1-2H3,(H,9,10,11)
• InChIKey: GSFXHRLTEGWUDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10696497
• PubChem SID: 180668047
• PubChem CID: 50986549

CALCULATED PROPERTIES

• Acid pKa: 11.197412
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3015928
• LogD (pH = 7.4): -2.443394
• Log P: -0.4818376
• Molar Refractivity: 45.3709 cm^3
• Polarizability: 16.841675 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.638

Product Information

• Purity: 95%; 98%