5-(phenylsulfanyl)-1-(pyrrolidin-2-ylmethyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 262785
• Molecular Formular: C12H15N5S
• Molecular Mass: 261.346
• Monoisotopic Mass: 261.10481651
• SMILES: n1(c(nnn1)Sc1ccccc1)CC1NCCC1
• Canonical SMILES: C1CNC(C1)Cn1nnnc1Sc1ccccc1
• InChI: InChI=1S/C12H15N5S/c1-2-6-11(7-3-1)18-12-14-15-16-17(12)9-10-5-4-8-13-10/h1-3,6-7,10,13H,4-5,8-9H2
• InChIKey: MUNZSTUDQBVLKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(phenylsulfanyl)-1-(pyrrolidin-2-ylmethyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(phenylsulfanyl)-1-(pyrrolidin-2-ylmethyl)-1,2,3,4-tetrazole
• Synonyms: 5-(phenylsulfanyl)-1-(pyrrolidin-2-ylmethyl)-1H-1,2,3,4-tetrazole

Database IDs

• MDL Number: MFCD13195882
• PubChem SID: 164318695
• PubChem CID: 45792162

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9080442
• LogD (pH = 7.4): -0.55168265
• Log P: 2.3268723
• Molar Refractivity: 85.6276 cm^3
• Polarizability: 27.969316 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.444

Product Information

• Purity: 95%