1-(2-aminoethyl)-4-phenyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one hydrochloride

• ChemBase ID: 62473
• Molecular Formular: C9H12ClN5O
• Molecular Mass: 241.67748
• Monoisotopic Mass: 241.07303771
• SMILES: n1(c(=O)n(nn1)CCN)c1ccccc1.Cl
• Canonical SMILES: NCCn1nnn(c1=O)c1ccccc1.Cl
• InChI: InChI=1S/C9H11N5O.ClH/c10-6-7-13-9(15)14(12-11-13)8-4-2-1-3-5-8;/h1-5H,6-7,10H2;1H
• InChIKey: CBFXUTFXMOTEGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-4-phenyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one hydrochloride
• IUPAC Traditional name: 1-(2-aminoethyl)-4-phenyl-1,2,3,4-tetrazol-5-one hydrochloride
• Synonyms: 1-(2-Amino-ethyl)-4-phenyl-1,4-dihydro-tetrazol-5-one hydrochloride

Database IDs

• MDL Number: MFCD21605988
• PubChem SID: 162028212
• PubChem CID: 71298734

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0002695
• LogD (pH = 7.4): 0.49901927
• Log P: 1.803908
• Molar Refractivity: 58.4918 cm^3
• Polarizability: 20.695436 Å^3
• Polar Surface Area: 74.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false