bis(2-chloroethyl)({2-[1-(4-chlorophenyl)-1H-1,2,3,4-tetrazol-5-yl]ethenyl})amine

• ChemBase ID: 83618
• Molecular Formular: C13H14Cl3N5
• Molecular Mass: 346.64276
• Monoisotopic Mass: 345.03147851
• SMILES: n1(c2ccc(cc2)Cl)c(nnn1)/C=C/N(CCCl)CCCl
• Canonical SMILES: ClCCN(/C=C/c1nnnn1c1ccc(cc1)Cl)CCCl
• InChI: InChI=1S/C13H14Cl3N5/c14-6-9-20(10-7-15)8-5-13-17-18-19-21(13)12-3-1-11(16)2-4-12/h1-5,8H,6-7,9-10H2
• InChIKey: LUDRYDBKICJHDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-chloroethyl)({2-[1-(4-chlorophenyl)-1H-1,2,3,4-tetrazol-5-yl]ethenyl})amine
• IUPAC Traditional name: bis(2-chloroethyl)({2-[1-(4-chlorophenyl)-1,2,3,4-tetrazol-5-yl]ethenyl})amine
• Synonyms: N1,N1-di(2-chloroethyl)-2-[1-(4-chlorophenyl)-1H-1,2,3,4-tetraazol-5-yl]eth-1-en-1-amine

Database IDs

• MDL Number: MFCD00102900
• PubChem SID: 162070735
• PubChem CID: 5365489

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4894025
• LogD (pH = 7.4): 3.4937317
• Log P: 3.4937873
• Molar Refractivity: 89.2772 cm^3
• Polarizability: 33.248547 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true