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

• ChemBase ID: 252812
• Molecular Formular: C9H14N4S
• Molecular Mass: 210.29926
• Monoisotopic Mass: 210.09391747
• SMILES: n1(c(nnc1S)N1CCCC1)C1CC1
• Canonical SMILES: Sc1nnc(n1C1CC1)N1CCCC1
• InChI: InChI=1S/C9H14N4S/c14-9-11-10-8(12-5-1-2-6-12)13(9)7-3-4-7/h7H,1-6H2,(H,11,14)
• InChIKey: FPEBYXHAQDRANF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691158
• PubChem SID: 164308722
• PubChem CID: 16227442

CALCULATED PROPERTIES

• Acid pKa: 7.993486
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5574374
• LogD (pH = 7.4): 1.4646021
• Log P: 1.5591133
• Molar Refractivity: 60.2629 cm^3
• Polarizability: 21.834888 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.584

Product Information

• Purity: 95%