4-(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)aniline hydrochloride

• ChemBase ID: 124587
• Molecular Formular: C9H12ClN5
• Molecular Mass: 225.67808
• Monoisotopic Mass: 225.07812309
• SMILES: n1c(nnn1CC)c1ccc(N)cc1.Cl
• Canonical SMILES: CCn1nnc(n1)c1ccc(cc1)N.Cl
• InChI: InChI=1S/C9H11N5.ClH/c1-2-14-12-9(11-13-14)7-3-5-8(10)6-4-7;/h3-6H,2,10H2,1H3;1H
• InChIKey: CWHBJQAJDKMNBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)aniline hydrochloride
• IUPAC Traditional name: 4-(2-ethyl-1,2,3,4-tetrazol-5-yl)aniline hydrochloride
• Synonyms: 4-(2-ethyl-2H-tetrazol-5-yl)aniline hydrochloride

Database IDs

• PubChem SID: 162218940
• PubChem CID: 51052018

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7566743
• LogD (pH = 7.4): 1.7572666
• Log P: 1.7572742
• Molar Refractivity: 78.0852 cm^3
• Polarizability: 20.395136 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl