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

• ChemBase ID: 278606
• Molecular Formular: C5H11ClN4
• Molecular Mass: 162.62064
• Monoisotopic Mass: 162.06722405
• SMILES: c1(nnc[nH]1)C(N)CC.Cl
• Canonical SMILES: CCC(c1nnc[nH]1)N.Cl
• InChI: InChI=1S/C5H10N4.ClH/c1-2-4(6)5-7-3-8-9-5;/h3-4H,2,6H2,1H3,(H,7,8,9);1H
• InChIKey: VLLPUTKVFHFHFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982602
• PubChem SID: 164334516
• PubChem CID: 53536977

CALCULATED PROPERTIES

• Acid pKa: 9.711218
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3778114
• LogD (pH = 7.4): -1.7364647
• Log P: -1.0894455
• Molar Refractivity: 36.0473 cm^3
• Polarizability: 13.319254 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 278 - 280°C
• Hydrophobicity(logP): -1.106

Product Information

• Purity: 95%