4-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzaldehyde

• ChemBase ID: 230791
• Molecular Formular: C10H8N4O3S
• Molecular Mass: 264.26052
• Monoisotopic Mass: 264.03171114
• SMILES: c1(n(cnn1)C)Sc1c([N+](=O)[O-])cc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])Sc1nncn1C
• InChI: InChI=1S/C10H8N4O3S/c1-13-6-11-12-10(13)18-9-3-2-7(5-15)4-8(9)14(16)17/h2-6H,1H3
• InChIKey: YDKSYOUKMKMINV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzaldehyde
• IUPAC Traditional name: 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzaldehyde
• Synonyms: 4-(4-Methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-3-nitro-benzaldehyde

Database IDs

• MDL Number: MFCD03950741
• PubChem SID: 164286701
• PubChem CID: 2396350

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6433953
• LogD (pH = 7.4): 1.6434851
• Log P: 1.6434861
• Molar Refractivity: 70.1918 cm^3
• Polarizability: 24.550013 Å^3
• Polar Surface Area: 93.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 0.747

Product Information

• Purity: 95%