4-amino-5-[(3-phenylpyrrolidin-1-yl)methyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 71895
• Molecular Formular: C13H17N5S
• Molecular Mass: 275.37258
• Monoisotopic Mass: 275.12046657
• SMILES: n1(c(nnc1CN1CC(CC1)c1ccccc1)S)N
• Canonical SMILES: Nn1c(nnc1S)CN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C13H17N5S/c14-18-12(15-16-13(18)19)9-17-7-6-11(8-17)10-4-2-1-3-5-10/h1-5,11H,6-9,14H2,(H,16,19)
• InChIKey: YSYSMHTYFJCHNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-[(3-phenylpyrrolidin-1-yl)methyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-[(3-phenylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thiol
• Synonyms: 4-Amino-5-[(3-phenylpyrrolidin-1-yl)-methyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• PubChem SID: 162103786
• PubChem CID: 56763762

CALCULATED PROPERTIES

• Acid pKa: 7.7993026
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8076067
• LogD (pH = 7.4): 0.35350844
• Log P: 0.2998621
• Molar Refractivity: 82.5842 cm^3
• Polarizability: 29.982721 Å^3
• Polar Surface Area: 59.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT