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

• ChemBase ID: 24963
• Molecular Formular: C10H8N4S
• Molecular Mass: 216.26232
• Monoisotopic Mass: 216.04696728
• SMILES: n1cnn(c1)Cc1ccc(N=C=S)cc1
• Canonical SMILES: S=C=Nc1ccc(cc1)Cn1ncnc1
• InChI: InChI=1S/C10H8N4S/c15-8-12-10-3-1-9(2-4-10)5-14-7-11-6-13-14/h1-4,6-7H,5H2
• InChIKey: MLLIBSFJKAJHKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-isothiocyanatophenyl)methyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-[(4-isothiocyanatophenyl)methyl]-1,2,4-triazole
• Synonyms: 1-(4-Isothiocyanatobenzyl)-1H-1,2,4-triazole

Database IDs

• MDL Number: MFCD09971835
• PubChem SID: 160988270
• PubChem CID: 17605129

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4606602
• LogD (pH = 7.4): 2.4608817
• Log P: 2.4608846
• Molar Refractivity: 75.811 cm^3
• Polarizability: 23.299402 Å^3
• Polar Surface Area: 43.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false