5-cyclopropyl-4-(furan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 233523
• Molecular Formular: C10H11N3OS
• Molecular Mass: 221.27884
• Monoisotopic Mass: 221.06228299
• SMILES: n1(c(nnc1S)C1CC1)Cc1occc1
• Canonical SMILES: Sc1nnc(n1Cc1ccco1)C1CC1
• InChI: InChI=1S/C10H11N3OS/c15-10-12-11-9(7-3-4-7)13(10)6-8-2-1-5-14-8/h1-2,5,7H,3-4,6H2,(H,12,15)
• InChIKey: YXIWUVAHHVRXPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-4-(furan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-cyclopropyl-4-(2-furylmethyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD04615276
• PubChem SID: 164289433
• PubChem CID: 2470561

CALCULATED PROPERTIES

• Acid pKa: 7.392485
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.577451
• LogD (pH = 7.4): 1.2944857
• Log P: 1.5830381
• Molar Refractivity: 60.4522 cm^3
• Polarizability: 22.29559 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 - 262°C
• Hydrophobicity(logP): 1.401

Product Information

• Purity: 95%