4-amino-5-[(diethylamino)methyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 71891
• Molecular Formular: C7H15N5S
• Molecular Mass: 201.2925
• Monoisotopic Mass: 201.10481651
• SMILES: n1(c(nnc1CN(CC)CC)S)N
• Canonical SMILES: CCN(Cc1nnc(n1N)S)CC
• InChI: InChI=1S/C7H15N5S/c1-3-11(4-2)5-6-9-10-7(13)12(6)8/h3-5,8H2,1-2H3,(H,10,13)
• InChIKey: XZBMUMADBWRQSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-[(diethylamino)methyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-[(diethylamino)methyl]-1,2,4-triazole-3-thiol
• Synonyms: 4-Amino-5-[(diethylamino)methyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• PubChem SID: 162104197
• PubChem CID: 44615587

CALCULATED PROPERTIES

• Acid pKa: 7.8493447
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6363292
• LogD (pH = 7.4): -0.74902123
• Log P: -0.747553
• Molar Refractivity: 59.9738 cm^3
• Polarizability: 21.20811 Å^3
• Polar Surface Area: 59.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT