1-(thiophen-2-yl)-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one

• ChemBase ID: 250340
• Molecular Formular: C5H4N4OS
• Molecular Mass: 168.17646
• Monoisotopic Mass: 168.01058177
• SMILES: n1(c(=O)[nH]nn1)c1sccc1
• Canonical SMILES: O=c1[nH]nnn1c1cccs1
• InChI: InChI=1S/C5H4N4OS/c10-5-6-7-8-9(5)4-2-1-3-11-4/h1-3H,(H,6,8,10)
• InChIKey: MECGPFLJSDVABY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophen-2-yl)-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
• IUPAC Traditional name: 1-(thiophen-2-yl)-4H-1,2,3,4-tetrazol-5-one
• Synonyms: 1-thien-2-yl-1,4-dihydro-5H-tetrazol-5-one

Database IDs

• CAS Number: 141946-05-6
• MDL Number: MFCD07345592
• PubChem SID: 164306250
• PubChem CID: 7130948

CALCULATED PROPERTIES

• Acid pKa: 9.467809
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3236103
• LogD (pH = 7.4): 2.3202336
• Log P: 2.3236537
• Molar Refractivity: 41.911 cm^3
• Polarizability: 14.311148 Å^3
• Polar Surface Area: 57.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 0.512

Product Information

• Purity: 95%