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

• ChemBase ID: 18632
• Molecular Formular: C5H10N4
• Molecular Mass: 126.1597
• Monoisotopic Mass: 126.09054634
• SMILES: n1cnn(c1)CC(N)C
• Canonical SMILES: CC(Cn1cncn1)N
• InChI: InChI=1S/C5H10N4/c1-5(6)2-9-4-7-3-8-9/h3-5H,2,6H2,1H3
• InChIKey: ZTZDXHFMAKRNMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 883545-31-1
• MDL Number: MFCD08144081
• PubChem SID: 160981939
• PubChem CID: 6484104

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6795697
• LogD (pH = 7.4): -3.0309517
• Log P: -0.66582257
• Molar Refractivity: 46.5041 cm^3
• Polarizability: 13.234015 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