3-(3-nitrophenyl)-1H-1,2,4-triazole

• ChemBase ID: 256012
• Molecular Formular: C8H6N4O2
• Molecular Mass: 190.15884
• Monoisotopic Mass: 190.04907545
• SMILES: [N+](=O)(c1cc(c2nc[nH]n2)ccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1n[nH]cn1
• InChI: InChI=1S/C8H6N4O2/c13-12(14)7-3-1-2-6(4-7)8-9-5-10-11-8/h1-5H,(H,9,10,11)
• InChIKey: STXJRVLVLGGYPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-nitrophenyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(3-nitrophenyl)-1H-1,2,4-triazole
• Synonyms: 3-(3-nitrophenyl)-1H-1,2,4-triazole

Database IDs

• MDL Number: MFCD10686716
• PubChem SID: 164311922
• PubChem CID: 11789983

CALCULATED PROPERTIES

• Acid pKa: 11.816149
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9188957
• LogD (pH = 7.4): 1.9189218
• Log P: 1.9189388
• Molar Refractivity: 61.6553 cm^3
• Polarizability: 18.426022 Å^3
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.597

Product Information

• Purity: 95%