4-amino-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 71890
• Molecular Formular: C8H15N5S
• Molecular Mass: 213.3032
• Monoisotopic Mass: 213.10481651
• SMILES: n1(c(nnc1CN1CCCCC1)S)N
• Canonical SMILES: Sc1nnc(n1N)CN1CCCCC1
• InChI: InChI=1S/C8H15N5S/c9-13-7(10-11-8(13)14)6-12-4-2-1-3-5-12/h1-6,9H2,(H,11,14)
• InChIKey: BUDUOZYSHYJFPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Amino-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• PubChem SID: 162103784
• PubChem CID: 15272838

CALCULATED PROPERTIES

• Acid pKa: 7.789993
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1789947
• LogD (pH = 7.4): -0.5962632
• Log P: -0.5503005
• Molar Refractivity: 62.6186 cm^3
• Polarizability: 22.323608 Å^3
• Polar Surface Area: 59.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT