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

• ChemBase ID: 310434
• Molecular Formular: C6H10N4O
• Molecular Mass: 154.1698
• Monoisotopic Mass: 154.08546096
• SMILES: [nH]1c(n[nH]c1=O)C1NCCC1
• Canonical SMILES: O=c1[nH]nc([nH]1)C1CCCN1
• InChI: InChI=1S/C6H10N4O/c11-6-8-5(9-10-6)4-2-1-3-7-4/h4,7H,1-3H2,(H2,8,9,10,11)
• InChIKey: IVIHAAAPBFQIIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 933714-04-6
• MDL Number: MFCD20502947

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.325561
• LogD (pH = 7.4): -1.7945486
• Log P: -1.3037009
• Molar Refractivity: 38.5862 cm^3
• Polarizability: 14.981738 Å^3
• Polar Surface Area: 65.52 Å^2