4-amino-5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 239918
• Molecular Formular: C8H10N6S
• Molecular Mass: 222.2702
• Monoisotopic Mass: 222.06876535
• SMILES: c1(c2n[nH]c3c2CCC3)n(c(nn1)S)N
• Canonical SMILES: Nn1c(S)nnc1c1n[nH]c2c1CCC2
• InChI: InChI=1S/C8H10N6S/c9-14-7(12-13-8(14)15)6-4-2-1-3-5(4)10-11-6/h1-3,9H2,(H,10,11)(H,13,15)
• InChIKey: PQBYXXJBVDRLGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1,2,4-triazole-3-thiol
• Synonyms: 4-amino-5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD07364368
• PubChem SID: 164295828
• PubChem CID: 16637163

CALCULATED PROPERTIES

• Acid pKa: 7.71877
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.19020678
• LogD (pH = 7.4): 0.030250266
• Log P: 0.19276609
• Molar Refractivity: 73.9366 cm^3
• Polarizability: 22.227478 Å^3
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.041

Product Information

• Purity: 95%