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

• ChemBase ID: 31122
• Molecular Formular: C7H14N4
• Molecular Mass: 154.21286
• Monoisotopic Mass: 154.12184647
• SMILES: n1(c(nc(n1)C)C)C(CN)C
• Canonical SMILES: NCC(n1nc(nc1C)C)C
• InChI: InChI=1S/C7H14N4/c1-5(4-8)11-7(3)9-6(2)10-11/h5H,4,8H2,1-3H3
• InChIKey: HCTDXIKGAHOKHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07395639
• PubChem SID: 160994429
• PubChem CID: 6492582

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1636178
• LogD (pH = 7.4): -2.2213748
• Log P: 0.004664643
• Molar Refractivity: 55.5692 cm^3
• Polarizability: 16.751455 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false