5-(3-nitrophenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 252290
• Molecular Formular: C11H10N4O2S
• Molecular Mass: 262.2877
• Monoisotopic Mass: 262.05244658
• SMILES: n1(c(nnc1S)c1cc([N+](=O)[O-])ccc1)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C11H10N4O2S/c1-2-6-14-10(12-13-11(14)18)8-4-3-5-9(7-8)15(16)17/h2-5,7H,1,6H2,(H,13,18)
• InChIKey: GUZZADMBHQNVTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-nitrophenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(3-nitrophenyl)-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-allyl-5-(3-nitrophenyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 17050-61-2
• MDL Number: MFCD00617768
• PubChem SID: 164308200
• PubChem CID: 720910

CALCULATED PROPERTIES

• Acid pKa: 7.4192863
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5864058
• LogD (pH = 7.4): 2.315264
• Log P: 2.5914617
• Molar Refractivity: 83.1978 cm^3
• Polarizability: 26.754105 Å^3
• Polar Surface Area: 76.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.678

Product Information

• Purity: 95%