5-{[(4-chlorophenyl)methyl]sulfanyl}-1-(pyrrolidin-2-ylmethyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 262786
• Molecular Formular: C13H16ClN5S
• Molecular Mass: 309.81764
• Monoisotopic Mass: 309.08149422
• SMILES: n1(c(nnn1)SCc1ccc(Cl)cc1)CC1NCCC1
• Canonical SMILES: Clc1ccc(cc1)CSc1nnnn1CC1CCCN1
• InChI: InChI=1S/C13H16ClN5S/c14-11-5-3-10(4-6-11)9-20-13-16-17-18-19(13)8-12-2-1-7-15-12/h3-6,12,15H,1-2,7-9H2
• InChIKey: JCEGBHVPQLJJQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(4-chlorophenyl)methyl]sulfanyl}-1-(pyrrolidin-2-ylmethyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-{[(4-chlorophenyl)methyl]sulfanyl}-1-(pyrrolidin-2-ylmethyl)-1,2,3,4-tetrazole
• Synonyms: 5-{[(4-chlorophenyl)methyl]sulfanyl}-1-(pyrrolidin-2-ylmethyl)-1H-1,2,3,4-tetrazole

Database IDs

• MDL Number: MFCD13195883
• PubChem SID: 164318696
• PubChem CID: 45792163

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.243903
• LogD (pH = 7.4): 0.110205136
• Log P: 2.9910798
• Molar Refractivity: 95.169 cm^3
• Polarizability: 31.710285 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.946

Product Information

• Purity: 95%