1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase ID: 267624
• Molecular Formular: C6H5N3O
• Molecular Mass: 135.1234
• Monoisotopic Mass: 135.0432618
• SMILES: c12c(=O)[nH]ncn1ccc2
• Canonical SMILES: O=c1[nH]ncn2c1ccc2
• InChI: InChI=1S/C6H5N3O/c10-6-5-2-1-3-9(5)4-7-8-6/h1-4H,(H,8,10)
• InChIKey: SVMRIWUVQVPFTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC Traditional name: 2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• Synonyms: 1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one; pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one

Database IDs

• CAS Number: 50269-86-8
• MDL Number: MFCD09864428; MFCD20502598
• PubChem SID: 164323534
• PubChem CID: 3240920

CALCULATED PROPERTIES

• Acid pKa: 11.886401
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2943469
• LogD (pH = 7.4): -0.2941003
• Log P: -0.29408446
• Molar Refractivity: 35.3052 cm^3
• Polarizability: 12.756909 Å^3
• Polar Surface Area: 46.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.703

Product Information

• Purity: 95%