1-[(1-methylpyrrolidin-3-yl)methyl]-1H-1,2,3,4-tetrazole-5-thiol

• ChemBase ID: 240432
• Molecular Formular: C7H13N5S
• Molecular Mass: 199.27662
• Monoisotopic Mass: 199.08916644
• SMILES: n1(c(nnn1)S)CC1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)Cn1nnnc1S
• InChI: InChI=1S/C7H13N5S/c1-11-3-2-6(4-11)5-12-7(13)8-9-10-12/h6H,2-5H2,1H3,(H,8,10,13)
• InChIKey: BOABXJJNDIKUDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methylpyrrolidin-3-yl)methyl]-1H-1,2,3,4-tetrazole-5-thiol
• IUPAC Traditional name: 1-[(1-methylpyrrolidin-3-yl)methyl]-1,2,3,4-tetrazole-5-thiol
• Synonyms: 1-[(1-methylpyrrolidin-3-yl)methyl]-1H-1,2,3,4-tetrazole-5-thiol

Database IDs

• MDL Number: MFCD12165652
• PubChem SID: 164296342
• PubChem CID: 60854949

CALCULATED PROPERTIES

• Acid pKa: 7.40459
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.289652
• LogD (pH = 7.4): -0.7320758
• Log P: -0.5533884
• Molar Refractivity: 66.587 cm^3
• Polarizability: 20.260525 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.068

Product Information

• Purity: 95%