2-chloro-1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)-1H-pyrrol-3-yl]ethan-1-one

• ChemBase ID: 237454
• Molecular Formular: C10H11ClN4O
• Molecular Mass: 238.67354
• Monoisotopic Mass: 238.06213867
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)c1ncn[nH]1
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1ncn[nH]1)C
• InChI: InChI=1S/C10H11ClN4O/c1-6-3-8(9(16)4-11)7(2)15(6)10-12-5-13-14-10/h3,5H,4H2,1-2H3,(H,12,13,14)
• InChIKey: FKXXNKTZIWBSQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)-1H-pyrrol-3-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[2,5-dimethyl-1-(2H-1,2,4-triazol-3-yl)pyrrol-3-yl]ethanone
• Synonyms: 2-chloro-1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)-1H-pyrrol-3-yl]ethanone

Database IDs

• MDL Number: MFCD06348949
• PubChem SID: 164293364
• PubChem CID: 5019942

CALCULATED PROPERTIES

• Acid pKa: 10.262924
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9168153
• LogD (pH = 7.4): 0.91641617
• Log P: 0.917
• Molar Refractivity: 73.6006 cm^3
• Polarizability: 22.72616 Å^3
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 1.554

Product Information

• Purity: 95%