4-amino-5-propyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 71885
• Molecular Formular: C5H10N4S
• Molecular Mass: 158.2247
• Monoisotopic Mass: 158.06261734
• SMILES: n1(c(nnc1CCC)S)N
• Canonical SMILES: CCCc1nnc(n1N)S
• InChI: InChI=1S/C5H10N4S/c1-2-3-4-7-8-5(10)9(4)6/h2-3,6H2,1H3,(H,8,10)
• InChIKey: ROAXVRKEIASZAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-propyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-propyl-1,2,4-triazole-3-thiol
• Synonyms: 4-Amino-5-propyl-4H-1,2,4-triazole-3-thiol; 4-Amino-5-propyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• CAS Number: 30342-87-1
• MDL Number: MFCD01806886
• PubChem SID: 162037226
• PubChem CID: 719732

CALCULATED PROPERTIES

• Acid pKa: 7.719664
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.028285382
• LogD (pH = 7.4): -0.18789081
• Log P: -0.02564845
• Molar Refractivity: 46.2755 cm^3
• Polarizability: 15.936481 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.461

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95+%