2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 41678
• Molecular Formular: C9H10N4O
• Molecular Mass: 190.2019
• Monoisotopic Mass: 190.08546096
• SMILES: n1(n2cnnc2)c(cc(c1C)C=O)C
• Canonical SMILES: O=Cc1cc(n(c1C)n1cnnc1)C
• InChI: InChI=1S/C9H10N4O/c1-7-3-9(4-14)8(2)13(7)12-5-10-11-6-12/h3-6H,1-2H3
• InChIKey: PXZWZLYLNTZEBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrole-3-carbaldehyde
• Synonyms: 2,5-Dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrole-3-carbaldehyde

Database IDs

• CAS Number: 453557-49-8
• MDL Number: MFCD02187166
• PubChem SID: 162046441
• PubChem CID: 2764065

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.83835447
• LogD (pH = 7.4): -0.83832896
• Log P: -0.8383286
• Molar Refractivity: 58.1506 cm^3
• Polarizability: 19.00493 Å^3
• Polar Surface Area: 52.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 °C; 230°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%