3-(propylsulfanyl)-1H-1,2,4-triazol-5-amine

• ChemBase ID: 308048
• Molecular Formular: C5H10N4S
• Molecular Mass: 158.2247
• Monoisotopic Mass: 158.06261734
• SMILES: n1c(n[nH]c1N)SCCC
• Canonical SMILES: CCCSc1n[nH]c(n1)N
• InChI: InChI=1S/C5H10N4S/c1-2-3-10-5-7-4(6)8-9-5/h2-3H2,1H3,(H3,6,7,8,9)
• InChIKey: QHVJBTKSUVKKPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propylsulfanyl)-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 5-(propylsulfanyl)-2H-1,2,4-triazol-3-amine
• Synonyms: 3-(propylthio)-1H-1,2,4-triazol-5-amine

Database IDs

• CAS Number: 51493-17-5
• MDL Number: MFCD20502608

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5267113
• LogD (pH = 7.4): 1.4931971
• Log P: 1.5287898
• Molar Refractivity: 45.1199 cm^3
• Polarizability: 16.015064 Å^3
• Polar Surface Area: 67.59 Å^2