1-chloro-4-(dimethylamino)-3-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)but-3-en-2-one

• ChemBase ID: 83869
• Molecular Formular: C13H14ClN5O
• Molecular Mass: 291.73616
• Monoisotopic Mass: 291.08868777
• SMILES: n1(c2ccccc2)c(nnn1)/C(=C/N(C)C)/C(=O)CCl
• Canonical SMILES: ClCC(=O)/C(=C\N(C)C)/c1nnnn1c1ccccc1
• InChI: InChI=1S/C13H14ClN5O/c1-18(2)9-11(12(20)8-14)13-15-16-17-19(13)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
• InChIKey: URFNLKBOOGRJAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(dimethylamino)-3-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)but-3-en-2-one
• IUPAC Traditional name: 1-chloro-4-(dimethylamino)-3-(1-phenyl-1,2,3,4-tetrazol-5-yl)but-3-en-2-one
• Synonyms: 1-chloro-4-(dimethylamino)-3-(1-phenyl-1H-1,2,3,4-tetraazol-5-yl)but-3-en-2-one

Database IDs

• MDL Number: MFCD00203606
• PubChem SID: 162070986
• PubChem CID: 2781040

CALCULATED PROPERTIES

• Acid pKa: 16.03876
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0556135
• LogD (pH = 7.4): 2.0708113
• Log P: 2.0710087
• Molar Refractivity: 80.1644 cm^3
• Polarizability: 29.590775 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true