3-(azetidin-3-yl)-4-methyl-4H-1,2,4-triazole

• ChemBase ID: 62150
• Molecular Formular: C6H10N4
• Molecular Mass: 138.1704
• Monoisotopic Mass: 138.09054634
• SMILES: c1(n(cnn1)C)C1CNC1
• Canonical SMILES: Cn1cnnc1C1CNC1
• InChI: InChI=1S/C6H10N4/c1-10-4-8-9-6(10)5-2-7-3-5/h4-5,7H,2-3H2,1H3
• InChIKey: SHVPNNANYWBJCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azetidin-3-yl)-4-methyl-4H-1,2,4-triazole
• IUPAC Traditional name: 3-(azetidin-3-yl)-4-methyl-1,2,4-triazole
• Synonyms: 3-Azetidin-3-yl-4-methyl-4H-[1,2,4]triazole

Database IDs

• MDL Number: MFCD18381583
• PubChem SID: 162027889
• PubChem CID: 66509943

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.3955917
• LogD (pH = 7.4): -3.2495136
• Log P: -1.2326796
• Molar Refractivity: 39.488 cm^3
• Polarizability: 14.281815 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false