N-methyl-1-phenyl-1H-1,2,3,4-tetrazol-5-amine

• ChemBase ID: 254236
• Molecular Formular: C8H9N5
• Molecular Mass: 175.19056
• Monoisotopic Mass: 175.08579531
• SMILES: n1(c(nnn1)NC)c1ccccc1
• Canonical SMILES: CNc1nnnn1c1ccccc1
• InChI: InChI=1S/C8H9N5/c1-9-8-10-11-12-13(8)7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10,12)
• InChIKey: MQOMEVCMWBFMBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1-phenyl-1H-1,2,3,4-tetrazol-5-amine
• IUPAC Traditional name: N-methyl-1-phenyl-1,2,3,4-tetrazol-5-amine
• Synonyms: N-methyl-1-phenyl-1H-tetrazol-5-amine

Database IDs

• MDL Number: MFCD09802119
• PubChem SID: 164310146
• PubChem CID: 285158

CALCULATED PROPERTIES

• Acid pKa: 16.716576
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.167698
• LogD (pH = 7.4): 1.1676983
• Log P: 1.1676983
• Molar Refractivity: 52.66 cm^3
• Polarizability: 18.630894 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.463

Product Information

• Purity: 95%