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

• ChemBase ID: 71893
• Molecular Formular: C9H17N5S
• Molecular Mass: 227.32978
• Monoisotopic Mass: 227.12046657
• SMILES: n1(c(nnc1CN1CCCCCC1)S)N
• Canonical SMILES: Sc1nnc(n1N)CN1CCCCCC1
• InChI: InChI=1S/C9H17N5S/c10-14-8(11-12-9(14)15)7-13-5-3-1-2-4-6-13/h1-7,10H2,(H,12,15)
• InChIKey: UOSKGZBEXDWULG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162104021
• PubChem CID: 49816206

CALCULATED PROPERTIES

• Acid pKa: 7.8712196
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1483321
• LogD (pH = 7.4): -0.1760912
• Log P: -0.19180797
• Molar Refractivity: 67.2196 cm^3
• Polarizability: 24.159866 Å^3
• Polar Surface Area: 59.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT