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

• ChemBase ID: 17521
• Molecular Formular: C5H10N4
• Molecular Mass: 126.1597
• Monoisotopic Mass: 126.09054634
• SMILES: n1(C(CN)C)cncn1
• Canonical SMILES: CC(n1cncn1)CN
• InChI: InChI=1S/C5H10N4/c1-5(2-6)9-4-7-3-8-9/h3-5H,2,6H2,1H3
• InChIKey: ZDGKUKFHKBGSDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,4-triazol-1-yl)propan-1-amine
• IUPAC Traditional name: 2-(1,2,4-triazol-1-yl)propan-1-amine
• Synonyms: 2-[1,2,4]Triazol-1-yl-propylamine; 2-(1H-1,2,4-triazol-1-yl)-1-propanamine

Database IDs

• CAS Number: 876669-35-1
• MDL Number: MFCD07186433
• PubChem SID: 160980828
• PubChem CID: 16637242

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.668673
• LogD (pH = 7.4): -2.869875
• Log P: -0.66582257
• Molar Refractivity: 46.5041 cm^3
• Polarizability: 13.2339 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