3-chloro-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 124080
• Molecular Formular: C2H2ClN3O
• Molecular Mass: 119.50978
• Monoisotopic Mass: 118.98863938
• SMILES: [nH]1c(n[nH]c1=O)Cl
• Canonical SMILES: Clc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C2H2ClN3O/c3-1-4-2(7)6-5-1/h(H2,4,5,6,7)
• InChIKey: QTCHAFLCTXFFIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1003-34-5
• MDL Number: MFCD14702886
• PubChem SID: 162218433
• PubChem CID: 10486837

CALCULATED PROPERTIES

• Acid pKa: 8.046942
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.3078274
• LogD (pH = 7.4): -0.54436195
• Log P: 0.4468683
• Molar Refractivity: 23.8786 cm^3
• Polarizability: 8.890723 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true