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

• ChemBase ID: 27799
• Molecular Formular: C8H11N3S
• Molecular Mass: 181.25804
• Monoisotopic Mass: 181.06736837
• SMILES: n1(c(nnc1S)C1CC1)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1C1CC1
• InChI: InChI=1S/C8H11N3S/c1-2-5-11-7(6-3-4-6)9-10-8(11)12/h2,6H,1,3-5H2,(H,10,12)
• InChIKey: RNUJNNAYOBDOLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 443917-88-2
• MDL Number: MFCD03423477
• PubChem SID: 160991106
• PubChem CID: 2055738

CALCULATED PROPERTIES

• Acid pKa: 7.888192
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.52758
• LogD (pH = 7.4): 1.4126252
• Log P: 1.5295682
• Molar Refractivity: 52.6114 cm^3
• Polarizability: 19.330582 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.45

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%