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

• ChemBase ID: 55050
• Molecular Formular: C7H14N4
• Molecular Mass: 154.21286
• Monoisotopic Mass: 154.12184647
• SMILES: n1c(n(nc1C)CCCN)C
• Canonical SMILES: Cc1nc(nn1CCCN)C
• InChI: InChI=1S/C7H14N4/c1-6-9-7(2)11(10-6)5-3-4-8/h3-5,8H2,1-2H3
• InChIKey: UUJBKYUVARGEOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethyl-1H-1,2,4-triazol-1-yl)propan-1-amine
• IUPAC Traditional name: 3-(dimethyl-1,2,4-triazol-1-yl)propan-1-amine
• Synonyms: 3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-1-propanamine; [3-(3,5-Dimethyl-1H-1,2,4-triazol-1-yl)propyl]-amine

Database IDs

• CAS Number: 1060817-15-3
• MDL Number: MFCD11053926
• PubChem SID: 162059813
• PubChem CID: 28064826

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.535591
• LogD (pH = 7.4): -3.065658
• Log P: -0.3327744
• Molar Refractivity: 56.0158 cm^3
• Polarizability: 16.751625 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false