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

• ChemBase ID: 277412
• Molecular Formular: C5H10N4
• Molecular Mass: 126.1597
• Monoisotopic Mass: 126.09054634
• SMILES: n1nc[nH]c1CCCN
• Canonical SMILES: NCCCc1nnc[nH]1
• InChI: InChI=1S/C5H10N4/c6-3-1-2-5-7-4-8-9-5/h4H,1-3,6H2,(H,7,8,9)
• InChIKey: XGQWLORBOSWDGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14640970
• PubChem SID: 164333322
• PubChem CID: 20352845

CALCULATED PROPERTIES

• Acid pKa: 10.98151
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.402232
• LogD (pH = 7.4): -3.8764646
• Log P: -1.7468743
• Molar Refractivity: 36.4838 cm^3
• Polarizability: 13.24546 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.456

Product Information

• Purity: 95%