2-{[1-(2-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}acetohydrazide

• ChemBase ID: 230584
• Molecular Formular: C10H12N6OS
• Molecular Mass: 264.30688
• Monoisotopic Mass: 264.07933003
• SMILES: n1(c(nnn1)SCC(=O)NN)c1c(C)cccc1
• Canonical SMILES: NNC(=O)CSc1nnnn1c1ccccc1C
• InChI: InChI=1S/C10H12N6OS/c1-7-4-2-3-5-8(7)16-10(13-14-15-16)18-6-9(17)12-11/h2-5H,6,11H2,1H3,(H,12,17)
• InChIKey: YWCXRYOJDDBMSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(2-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}acetohydrazide
• IUPAC Traditional name: 2-{[1-(2-methylphenyl)-1,2,3,4-tetrazol-5-yl]sulfanyl}acetohydrazide
• Synonyms: (1-o-Tolyl-1H-tetrazol-5-ylsulfanyl)-acetic acid hydrazide

Database IDs

• MDL Number: MFCD03478239
• PubChem SID: 164286494
• PubChem CID: 3795161

CALCULATED PROPERTIES

• Acid pKa: 12.147574
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.89735806
• LogD (pH = 7.4): 0.89975196
• Log P: 0.8997898
• Molar Refractivity: 72.8048 cm^3
• Polarizability: 26.84133 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.053

Product Information

• Purity: 95%