4-amino-3-[4-(diethylamino)phenyl]-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase ID: 246530
• Molecular Formular: C12H17N5S
• Molecular Mass: 263.36188
• Monoisotopic Mass: 263.12046657
• SMILES: n1(c(n[nH]c1=S)c1ccc(N(CC)CC)cc1)N
• Canonical SMILES: CCN(c1ccc(cc1)c1n[nH]c(=S)n1N)CC
• InChI: InChI=1S/C12H17N5S/c1-3-16(4-2)10-7-5-9(6-8-10)11-14-15-12(18)17(11)13/h5-8H,3-4,13H2,1-2H3,(H,15,18)
• InChIKey: PZHLLMMEVFBHQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-[4-(diethylamino)phenyl]-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC Traditional name: 4-amino-5-[4-(diethylamino)phenyl]-2H-1,2,4-triazole-3-thione
• Synonyms: 4-amino-5-[4-(diethylamino)phenyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione

Database IDs

• MDL Number: MFCD06375922
• PubChem SID: 164302440
• PubChem CID: 2463099

CALCULATED PROPERTIES

• Acid pKa: 7.507079
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.632292
• LogD (pH = 7.4): 2.4820917
• Log P: 2.7093697
• Molar Refractivity: 80.2369 cm^3
• Polarizability: 29.645773 Å^3
• Polar Surface Area: 56.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.298

Product Information

• Purity: 95%