3-(chloromethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 70493
• Molecular Formular: C3H4ClN3O
• Molecular Mass: 133.53636
• Monoisotopic Mass: 133.00428944
• SMILES: [nH]1nc([nH]c1=O)CCl
• Canonical SMILES: ClCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C3H4ClN3O/c4-1-2-5-3(8)7-6-2/h1H2,(H2,5,6,7,8)
• InChIKey: ZLRBJVJEQXBAAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-(chloromethyl)-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 3-(Chloromethyl)-1H-1,2,4-triazol-5(4H)-one; 5-(chloromethyl)-2,3-dihydro-1H-1,2,4-triazol-3-one

Database IDs

• CAS Number: 252742-72-6
• MDL Number: MFCD07776630
• PubChem SID: 162036209
• PubChem CID: 10129979

CALCULATED PROPERTIES

• Acid pKa: 5.3346453
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.36871317
• LogD (pH = 7.4): -1.1030616
• Log P: -0.022514606
• Molar Refractivity: 27.9188 cm^3
• Polarizability: 10.650571 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.14

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%