2-amino-4-(2-benzyl-2H-1,2,3,4-tetrazol-5-yl)phenol

• ChemBase ID: 123937
• Molecular Formular: C14H13N5O
• Molecular Mass: 267.28592
• Monoisotopic Mass: 267.11201006
• SMILES: n1c(nnn1Cc1ccccc1)c1cc(c(cc1)O)N
• Canonical SMILES: Oc1ccc(cc1N)c1nnn(n1)Cc1ccccc1
• InChI: InChI=1S/C14H13N5O/c15-12-8-11(6-7-13(12)20)14-16-18-19(17-14)9-10-4-2-1-3-5-10/h1-8,20H,9,15H2
• InChIKey: VXOZYYDGWLKJCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2-benzyl-2H-1,2,3,4-tetrazol-5-yl)phenol
• IUPAC Traditional name: 2-amino-4-(2-benzyl-1,2,3,4-tetrazol-5-yl)phenol
• Synonyms: 2-amino-4-(2-benzyl-2H-tetrazol-5-yl)phenol

Database IDs

• PubChem SID: 162218290
• PubChem CID: 43831314

CALCULATED PROPERTIES

• Acid pKa: 9.249782
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8511271
• LogD (pH = 7.4): 2.8476932
• Log P: 2.8538804
• Molar Refractivity: 99.9301 cm^3
• Polarizability: 28.752483 Å^3
• Polar Surface Area: 89.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true