3-(1H-1,2,4-triazol-1-yl)butan-2-amine

• ChemBase ID: 272180
• Molecular Formular: C6H12N4
• Molecular Mass: 140.18628
• Monoisotopic Mass: 140.1061964
• SMILES: n1(ncnc1)C(C(N)C)C
• Canonical SMILES: CC(n1cncn1)C(N)C
• InChI: InChI=1S/C6H12N4/c1-5(7)6(2)10-4-8-3-9-10/h3-6H,7H2,1-2H3
• InChIKey: YYLBLMYFEQNWIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14626564
• PubChem SID: 164328090
• PubChem CID: 50987516

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2647738
• LogD (pH = 7.4): -2.6473541
• Log P: -0.24924752
• Molar Refractivity: 50.9229 cm^3
• Polarizability: 15.06985 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.74

Product Information

• Purity: 95%