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

• ChemBase ID: 238215
• Molecular Formular: C5H10N4
• Molecular Mass: 126.1597
• Monoisotopic Mass: 126.09054634
• SMILES: n1(cnnc1)CC(N)C
• Canonical SMILES: CC(Cn1cnnc1)N
• InChI: InChI=1S/C5H10N4/c1-5(6)2-9-3-7-8-4-9/h3-5H,2,6H2,1H3
• InChIKey: HAMJVQKPXSMCJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18875381
• PubChem SID: 164294125
• PubChem CID: 63732346

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.27827
• LogD (pH = 7.4): -3.6660216
• Log P: -1.2624086
• Molar Refractivity: 36.4943 cm^3
• Polarizability: 13.242577 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.525

Product Information

• Purity: 95%