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

• ChemBase ID: 308455
• Molecular Formular: C5H10N4
• Molecular Mass: 126.1597
• Monoisotopic Mass: 126.09054634
• SMILES: n1nccn1CCCN
• Canonical SMILES: NCCCn1ccnn1
• InChI: InChI=1S/C5H10N4/c6-2-1-4-9-5-3-7-8-9/h3,5H,1-2,4,6H2
• InChIKey: MRAPXKXFUVKPFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4369-58-8
• MDL Number: MFCD09029170

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.742673
• LogD (pH = 7.4): -3.381671
• Log P: -0.716794
• Molar Refractivity: 46.1336 cm^3
• Polarizability: 13.238688 Å^3
• Polar Surface Area: 56.73 Å^2