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

• ChemBase ID: 256205
• Molecular Formular: C5H11ClN4
• Molecular Mass: 162.62064
• Monoisotopic Mass: 162.06722405
• SMILES: n1cnn(c1)CC(N)C.Cl
• Canonical SMILES: CC(Cn1cncn1)N.Cl
• InChI: InChI=1S/C5H10N4.ClH/c1-5(6)2-9-4-7-3-8-9;/h3-5H,2,6H2,1H3;1H
• InChIKey: VMSJGHNBDLOHAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10686804
• PubChem SID: 164312115
• PubChem CID: 43810621

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6795697
• LogD (pH = 7.4): -3.0309517
• Log P: -0.66582257
• Molar Refractivity: 46.5041 cm^3
• Polarizability: 13.234015 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.563

Product Information

• Purity: 95%