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

• ChemBase ID: 27906
• Molecular Formular: C10H15N3S
• Molecular Mass: 209.3112
• Monoisotopic Mass: 209.0986685
• SMILES: n1(c(nnc1S)C1CCCC1)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1C1CCCC1
• InChI: InChI=1S/C10H15N3S/c1-2-7-13-9(11-12-10(13)14)8-5-3-4-6-8/h2,8H,1,3-7H2,(H,12,14)
• InChIKey: CTVLUILOPVRQHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 667412-80-8
• MDL Number: MFCD04054537
• PubChem SID: 160991213
• PubChem CID: 3673114

CALCULATED PROPERTIES

• Acid pKa: 8.032359
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.417198
• LogD (pH = 7.4): 2.3314643
• Log P: 2.4187055
• Molar Refractivity: 61.8134 cm^3
• Polarizability: 23.010826 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