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

• ChemBase ID: 34435
• Molecular Formular: C5H8N4O2S
• Molecular Mass: 188.20762
• Monoisotopic Mass: 188.03679652
• SMILES: n1(c(nnn1)SCCC(=O)O)C
• Canonical SMILES: OC(=O)CCSc1nnnn1C
• InChI: InChI=1S/C5H8N4O2S/c1-9-5(6-7-8-9)12-3-2-4(10)11/h2-3H2,1H3,(H,10,11)
• InChIKey: DCMWNNYAWPGTDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 93211-24-6
• MDL Number: MFCD02596596
• PubChem SID: 160997742
• PubChem CID: 4772875

CALCULATED PROPERTIES

• Acid pKa: 3.4642282
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7496443
• LogD (pH = 7.4): -3.1093674
• Log P: 0.27639693
• Molar Refractivity: 56.6 cm^3
• Polarizability: 16.457573 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false