1-[(4-hydrazinylphenyl)methyl]-1H-1,2,4-triazole

• ChemBase ID: 170039
• Molecular Formular: C9H11N5
• Molecular Mass: 189.21714
• Monoisotopic Mass: 189.10144538
• SMILES: c1(ccc(cc1)NN)Cn1cncn1
• Canonical SMILES: NNc1ccc(cc1)Cn1ncnc1
• InChI: InChI=1S/C9H11N5/c10-13-9-3-1-8(2-4-9)5-14-7-11-6-12-14/h1-4,6-7,13H,5,10H2
• InChIKey: FUJKUTJPEGEMHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-hydrazinylphenyl)methyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-[(4-hydrazinylphenyl)methyl]-1,2,4-triazole
• Synonyms: 4-(1H,1,2,4-Triazol-1-ylmethyl)phenylhydrazine; 1-[(4-Hydrazinylphenyl)methyl]-1H-1,2,4-triazole

Database IDs

• CAS Number: 144035-22-3
• PubChem SID: 164225949
• PubChem CID: 7472049

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.60297865
• LogD (pH = 7.4): 0.82694924
• Log P: 0.83070195
• Molar Refractivity: 68.4548 cm^3
• Polarizability: 20.170105 Å^3
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Soft-Brown Solid