4-(prop-2-en-1-yl)-5-(propan-2-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27726
• Molecular Formular: C8H13N3S
• Molecular Mass: 183.27392
• Monoisotopic Mass: 183.08301843
• SMILES: n1(c(nnc1S)C(C)C)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1C(C)C
• InChI: InChI=1S/C8H13N3S/c1-4-5-11-7(6(2)3)9-10-8(11)12/h4,6H,1,5H2,2-3H3,(H,10,12)
• InChIKey: XHQBOBWLBDYQDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(prop-2-en-1-yl)-5-(propan-2-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-isopropyl-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Allyl-5-isopropyl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 590376-67-3
• MDL Number: MFCD03423412
• PubChem SID: 160991033
• PubChem CID: 3288154

CALCULATED PROPERTIES

• Acid pKa: 8.029094
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9917464
• LogD (pH = 7.4): 1.9054615
• Log P: 1.9932941
• Molar Refractivity: 54.4136 cm^3
• Polarizability: 20.056488 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false