N,N-bis[(4-chlorophenyl)methyl]-2H-1,2,3,4-tetrazol-5-amine

• ChemBase ID: 3664
• Molecular Formular: C15H13Cl2N5
• Molecular Mass: 334.20322
• Monoisotopic Mass: 333.0548008
• SMILES: Clc1ccc(cc1)CN(c1n[nH]nn1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN(c1n[nH]nn1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-22(15-18-20-21-19-15)10-12-3-7-14(17)8-4-12/h1-8H,9-10H2,(H,18,19,20,21)
• InChIKey: UOUXILZUBDIWQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-bis[(4-chlorophenyl)methyl]-2H-1,2,3,4-tetrazol-5-amine
• IUPAC Traditional name: N,N-bis[(4-chlorophenyl)methyl]-2H-1,2,3,4-tetrazol-5-amine
• Synonyms: N,N-Bis(4-Chlorobenzyl)-1h-1,2,3,4-Tetraazol-5-Amine

Database IDs

• PubChem SID: 160967102; 46509179
• PubChem CID: 447980

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.498759
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.076129
• LogD (pH = 7.4): 5.0441117
• Log P: 5.076554
• Molar Refractivity: 91.2185 cm^3
• Polarizability: 33.142006 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.26
• LOG S: -3.77
• Solubility (Water): 5.63e-02 g/l

DETAILS

DrugBank - DB04037

Drug information: experimental