2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]propanoic acid

• ChemBase ID: 283860
• Molecular Formular: C5H8N4O2S
• Molecular Mass: 188.20762
• Monoisotopic Mass: 188.03679652
• SMILES: c1(n(nnn1)C)SC(C(=O)O)C
• Canonical SMILES: OC(=O)C(Sc1nnnn1C)C
• InChI: InChI=1S/C5H8N4O2S/c1-3(4(10)11)12-5-6-7-8-9(5)2/h3H,1-2H3,(H,10,11)
• InChIKey: KZFCUJBAOQBABS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]propanoic acid
• IUPAC Traditional name: 2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]propanoic acid
• Synonyms: 2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]propanoic acid

Database IDs

• MDL Number: MFCD04970962
• PubChem SID: 180669391
• PubChem CID: 16780832

CALCULATED PROPERTIES

• Acid pKa: 3.2605314
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8196551
• LogD (pH = 7.4): -3.0335743
• Log P: 0.4005925
• Molar Refractivity: 56.4929 cm^3
• Polarizability: 16.459799 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0040

Product Information

• Purity: 95%